# Date 2009-02-10 Time 13:17:22 PST -0800 (1234300642.32 s)
#phil __OFF__

Command line arguments: "data.mtz" "start.pdb" "params" "--overwrite"

HOST = chevy.lbl.gov
HOSTTYPE = x86_64-linux
USER = afonine
PID = 22439

-------------------------------------------------------------------------------
  PHENIX: Python-based Hierarchical ENvironment for Integrated Xtallography
  User: afonine
-------------------------------------------------------------------------------

              phenix.refine: Macromolecular Structure Refinement

-------------------------------------------------------------------------------

Phenix developers include:
  Paul Adams, Pavel Afonine, Vicent Chen, Ian Davis, Nathaniel Echols, 
  Kreshna Gopal, Ralf Grosse-Kunstleve, Li-Wei Hung, Robert Immormino, 
  Tom Ioerger, Airlie McCoy, Erik McKee, Nigel Moriarty, Reetal Pai, 
  Randy Read, Jane Richardson, David Richardson, Tod Romo, Jim Sacchettini, 
  Nicholas Sauter, Jacob Smith, Laurent Storoni, Tom Terwilliger, Peter Zwart
Phenix home page:
  http://www.phenix-online.org/
-------------------------------------------------------------------------------

-------------------------------------------------------------------------------
Phenix components are copyrighted by:
  - Lawrence Berkeley National Laboratory
  - Los Alamos National Laboratory
  - University of Cambridge
  - Duke University
  - Texas Agricultural Experiment Station &
    Texas Engineering Experiment Station
-------------------------------------------------------------------------------

-------------------------------------------------------------------------------
Major third-party components of Phenix include:
    Python, wxwidgets, wxPython, Boost, SCons, Clipper,
    CCP4 Monomer Library, CCP4 I/O libraries, PyCifRW, FFTPACK, L-BFGS
  Enter phenix.acknowledgments for details.
-------------------------------------------------------------------------------

Processing inputs. This may take a minute or two.

Working crystal symmetry after inspecting all inputs:
  Unit cell: (20.066, 27.126, 30.862, 120, 62.41, 90)
  Space group: P 1 (No. 1)

  Monomer Library directory:
    "/net/chevy/raid1/afonine/sources/chem_data/mon_lib"
  Total number of atoms: 28
  Number of models: 1
  Model: ""
    Number of chains: 1
    Chain: "A"
      Number of atoms: 28
      Number of conformers: 2
      Conformer: "A"
        Number of residues, atoms: 1, 14
          Classifications: {'peptide': 1}
      Conformer: "B"
        Number of residues, atoms: 1, 14
          Classifications: {'peptide': 1}
  Time building chain proxies: 0.02, per 1000 atoms: 0.71

  Number of scatterers: 28
  At special positions: 0
  Unit cell: (20.066, 27.126, 30.862, 120, 62.41, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O       2      8.00
     N       2      7.00
     C      10      6.00
     D      14      1.00
    sf(0) = scattering factor at diffraction angle 0.

================================== X-ray data =================================

F-obs:
  data.mtz:F-obs-xray

R-free flags:
  data.mtz:R-free-flags-xray

Miller array info: data.mtz:F-obs-xray
Observation type: xray.amplitude
Type of data: double, size=25728
Type of sigmas: None
Number of Miller indices: 25728
Anomalous flag: False
Unit cell: (20.066, 27.126, 30.862, 120, 62.41, 90)
Space group: P 1 (No. 1)
Systematic absences: 0
Centric reflections: 0
Resolution range: 24.0879 1
Completeness in resolution range: 1
Completeness with d_max=infinity: 1

Number of F-obs in resolution range:                   25728
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  24.0879
                             d_min =   1.0000

Miller array info: data.mtz:R-free-flags-xray
Observation type: None
Type of data: int, size=25728
Type of sigmas: None
Number of Miller indices: 25728
Anomalous flag: False
Unit cell: (20.066, 27.126, 30.862, 120, 62.41, 90)
Space group: P 1 (No. 1)
Systematic absences: 0
Centric reflections: 0
Resolution range: 24.0879 1
Completeness in resolution range: 1
Completeness with d_max=infinity: 1

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 24.0949 -  2.1540 [2581/2581]  2325   256   9.9%
  bin  2:  2.1540 -  1.7098 [2567/2567]  2302   265  10.3%
  bin  3:  1.7098 -  1.4937 [2588/2588]  2325   263  10.2%
  bin  4:  1.4937 -  1.3572 [2567/2567]  2306   261  10.2%
  bin  5:  1.3572 -  1.2599 [2570/2570]  2311   259  10.1%
  bin  6:  1.2599 -  1.1856 [2564/2564]  2319   245   9.6%
  bin  7:  1.1856 -  1.1262 [2555/2555]  2291   264  10.3%
  bin  8:  1.1262 -  1.0772 [2604/2604]  2347   257   9.9%
  bin  9:  1.0772 -  1.0357 [2569/2569]  2303   266  10.4%
  bin 10:  1.0357 -  1.0000 [2563/2563]  2319   244   9.5%
                                overall 23148  2580  10.0%

================================= Neutron data ================================

F-obs:
  data.mtz:F-obs-neutron

R-free flags:
  data.mtz:R-free-flags-neutron

Miller array info: data.mtz:F-obs-neutron
Observation type: xray.amplitude
Type of data: double, size=7648
Type of sigmas: None
Number of Miller indices: 7648
Anomalous flag: False
Unit cell: (20.066, 27.126, 30.862, 120, 62.41, 90)
Space group: P 1 (No. 1)
Systematic absences: 0
Centric reflections: 0
Resolution range: 24.0879 1.50004
Completeness in resolution range: 1
Completeness with d_max=infinity: 1

Number of F-obs in resolution range:                   7648
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  24.0879
                             d_min =   1.5000

Miller array info: data.mtz:R-free-flags-neutron
Observation type: None
Type of data: int, size=7648
Type of sigmas: None
Number of Miller indices: 7648
Anomalous flag: False
Unit cell: (20.066, 27.126, 30.862, 120, 62.41, 90)
Space group: P 1 (No. 1)
Systematic absences: 0
Centric reflections: 0
Resolution range: 24.0879 1.50004
Completeness in resolution range: 1
Completeness with d_max=infinity: 1

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                      work free  %free
  bin  1: 24.0910 -  3.2294 [767/767]  691   76   9.9%
  bin  2:  3.2294 -  2.5642 [756/756]  682   74   9.8%
  bin  3:  2.5642 -  2.2403 [763/763]  682   81  10.6%
  bin  4:  2.2403 -  2.0356 [774/774]  699   75   9.7%
  bin  5:  2.0356 -  1.8898 [757/757]  679   78  10.3%
  bin  6:  1.8898 -  1.7784 [768/768]  690   78  10.2%
  bin  7:  1.7784 -  1.6894 [752/752]  677   75  10.0%
  bin  8:  1.6894 -  1.6158 [743/743]  672   71   9.6%
  bin  9:  1.6158 -  1.5536 [787/787]  708   79  10.0%
  bin 10:  1.5536 -  1.5000 [781/781]  694   87  11.1%
                              overall 6874  774  10.1%

No array of experimental phases found.


============================== Scattering factors =============================


                ----------X-ray scattering dictionary----------                

Number of scattering types: 4
  Type Number    sf(0)   Gaussians
   O       2      7.97       2
   N       2      6.97       2
   C      10      5.97       2
   D      14      1.00       3
  sf(0) = scattering factor at diffraction angle 0.


========================== Anomalous scatterer groups =========================

All atoms refined with f_prime=0 and f_double_prime=0.

========================== Set up restraints manager ==========================

  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.01 seconds
  Histogram of bond lengths:
        0.97 -     1.08: 14
        1.08 -     1.20: 0
        1.20 -     1.31: 2
        1.31 -     1.42: 0
        1.42 -     1.53: 12
  Bond restraints sorted by residual:
                 atom i - atom j                ideal  model  delta   weight residual
  pdb=" CG APRO A  19 " - pdb=" CD APRO A  19 " 1.503  1.488  0.015 8.65e+02 1.96e-01
  pdb=" CA BPRO A  19 " - pdb=" C  BPRO A  19 " 1.525  1.518  0.007 2.27e+03 1.07e-01
  pdb=" CA APRO A  19 " - pdb=" CB APRO A  19 " 1.530  1.535 -0.005 2.50e+03 6.23e-02
  pdb=" CB BPRO A  19 " - pdb=" CG BPRO A  19 " 1.492  1.484  0.008 4.00e+02 2.42e-02
  pdb=" C  BPRO A  19 " - pdb=" O  BPRO A  19 " 1.231  1.234 -0.003 2.50e+03 2.21e-02
  ... (remaining 23 not shown)
  Histogram of nonbonded interaction distances:
        2.20 -     2.64: 19
        2.64 -     3.07: 25
        3.07 -     3.51: 21
        3.51 -     3.94: 19
        3.94 -     4.38: 7
  Nonbonded interactions sorted by model distance:
                 atom i - atom j                 model   vdw
  pdb=" DA APRO A  19 " - pdb=" DB3APRO A  19 "  2.204 1.920
  pdb=" DG2APRO A  19 " - pdb=" DD2APRO A  19 "  2.238 1.920
  pdb=" DB3BPRO A  19 " - pdb=" DG3BPRO A  19 "  2.246 1.920
  pdb=" DG3APRO A  19 " - pdb=" DD3APRO A  19 "  2.250 1.920
  pdb=" DB3APRO A  19 " - pdb=" DG3APRO A  19 "  2.250 1.920
  ... (remaining 86 not shown)
  Histogram of dihedral angle deviations from ideal:
        3.98 -    13.76: 3
       13.76 -    23.55: 0
       23.55 -    33.33: 0
       33.33 -    43.12: 0
       43.12 -    52.90: 3
  Dihedral angle restraints sorted by residual:
  pdb=" N  APRO A  19 "
  pdb=" CG APRO A  19 "
  pdb=" CD APRO A  19 "
  pdb=" CB APRO A  19 "
      ideal   model   delta periodicty    weight residual
      30.00  -37.10  -52.90     3       4.44e-03 1.24e+01
  pdb=" CA APRO A  19 "
  pdb=" CB APRO A  19 "
  pdb=" CG APRO A  19 "
  pdb=" CD APRO A  19 "
      ideal   model   delta periodicty    weight residual
      35.00  -37.47  -47.53     3       4.44e-03 1.00e+01
  pdb=" N  APRO A  19 "
  pdb=" CA APRO A  19 "
  pdb=" CB APRO A  19 "
  pdb=" CG APRO A  19 "
      ideal   model   delta periodicty    weight residual
     -25.00   22.30  -47.30     3       4.44e-03 9.94e+00
  ... (remaining 3 not shown)

==================== Fixing bad ADP in input model (if any) ===================


====================== Modifying start model if requested =====================


==================== Fixing bad ADP in input model (if any) ===================


================== Extract refinement strategy and selections =================

Refinement flags and selection counts:
  individual_sites       = False (0 atoms)
  rigid_body             = False (0 atoms in 0 groups)
  individual_adp         = False (iso = 0 aniso = 0)
  group_adp              = False (0 atoms in 0 groups)
  tls                    = False (0 atoms in 0 groups)
  occupancies            =  True (28 atoms)
  group_anomalous        = False

n_use            =  28
n_use_u_iso      =  28
n_use_u_aniso    =  0
n_grad_site      =  0
n_grad_u_iso     =  0
n_grad_u_aniso   =  0
n_grad_occupancy =  0
n_grad_fp        =  0
n_grad_fdp       =  0
n_anisotropic_flag =  0
total number of scatterers =  28

==================== Process input NCS or/and find new NCS ====================

Using existing and finding new NCS is disabled.
Use refinement.main.ncs=true to activate it.
Look at refinement.ncs for more NCS related parameters.

=================== Write initial parameters into .eff file ===================

Writing effective parameters to file:
  /net/chevy/raid1/afonine/PROJ/development/anne_g/refinement_result_001.eff

Writing geometry restraints to file:
  /net/chevy/raid1/afonine/PROJ/development/anne_g/refinement_result_001.geo

CPU time processing inputs: 1.12


============================ Non-default parameters ===========================

A complete record of all parameters was written to the .eff file above.
Below are only the non-defaults.

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 20.06599998 27.12599945 30.86199951 120 62.40999985 90
    space_group = "P 1"
  }
  input {
    pdb {
      file_name = "/net/chevy/raid1/afonine/PROJ/development/anne_g/start.pdb"
    }
    neutron_data {
      file_name = "data.mtz"
      labels = "F-obs-neutron"
      r_free_flags {
        file_name = "data.mtz"
        label = "R-free-flags-neutron"
        test_flag_value = 1
      }
    }
    xray_data {
      file_name = "data.mtz"
      labels = "F-obs-xray"
      r_free_flags {
        file_name = "data.mtz"
        label = "R-free-flags-xray"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "refinement_result"
    serial = 1
  }
  refine {
    strategy = individual_sites rigid_body individual_adp group_adp tls \
               *occupancies group_anomalous
  }
  main {
    bulk_solvent_and_scale = False
    number_of_macro_cycles = 10
    target = ml mlhl ml_sad *ls
  }
}
#phil __OFF__


===================== joint neutron/xray refinement start =====================


   ----------structure factors based statistics (before refinement)----------  


                         ----------X-ray data----------                        

|--(resolution: 1.00 - 24.09 A; n_refl. = 25728)------------------------------|
|                                                                             |
| r_work= 0.1698   r_free= 0.1711   ksol= 0.00   Bsol= 0.00   scale= 0.488    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.48 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.021697          |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 24.0949 -  2.6197 1.00   1285  142 0.1325 0.1207      3.2014      3.2739|
|  2:  2.6197 -  2.0797 1.00   1290  142 0.1713 0.1818      0.9099     0.99839|
|  3:  2.0797 -  1.8169 1.00   1276  148 0.1586 0.1697     0.44096     0.53236|
|  4:  1.8169 -  1.6508 1.00   1303  143 0.1594 0.1760     0.27303     0.30951|
|  5:  1.6508 -  1.5325 1.00   1267  143 0.1747 0.1383     0.20815     0.14798|
|  6:  1.5325 -  1.4422 1.00   1291  143 0.1760 0.1788     0.14854     0.15357|
|  7:  1.4422 -  1.3700 1.00   1304  153 0.1709 0.1684     0.11287     0.10715|
|  8:  1.3700 -  1.3103 1.00   1277  142 0.1569 0.1699    0.088212    0.091612|
|  9:  1.3103 -  1.2599 1.00   1276  148 0.1450 0.1460    0.067832    0.068331|
| 10:  1.2599 -  1.2164 1.00   1284  142 0.1295 0.1225    0.051327    0.040753|
| 11:  1.2164 -  1.1784 1.00   1269  134 0.1191 0.1090    0.039332    0.034687|
| 12:  1.1784 -  1.1447 1.00   1337  148 0.1113 0.0994    0.027668    0.028272|
| 13:  1.1447 -  1.1146 1.00   1273  134 0.1041 0.1257    0.021577    0.024379|
| 14:  1.1146 -  1.0874 1.00   1291  143 0.1067 0.1202    0.017152    0.016489|
| 15:  1.0874 -  1.0627 1.00   1282  161 0.1009 0.1063    0.013189     0.01364|
| 16:  1.0627 -  1.0400 1.00   1275  144 0.1008 0.1156    0.011068     0.01011|
| 17:  1.0400 -  1.0192 1.00   1298  135 0.1010 0.0964   0.0087567   0.0082049|
| 18:  1.0192 -  1.0000 1.00   1270  135 0.0969 0.1054   0.0074706   0.0068533|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 24.0949 -  2.6197  1285   142  0.89  16.55   0.50     0.50          6.25|
|  2:  2.6197 -  2.0797  1290   142  0.88  19.76   0.49     0.47          2.99|
|  3:  2.0797 -  1.8169  1276   148  0.92  15.38   0.46     0.45          1.04|
|  4:  1.8169 -  1.6508  1303   143  0.93  14.12   0.45     0.44          0.53|
|  5:  1.6508 -  1.5325  1267   143  0.93  13.49   0.44     0.44          0.29|
|  6:  1.5325 -  1.4422  1291   143  0.93  14.34   0.44     0.43          0.21|
|  7:  1.4422 -  1.3700  1304   153  0.92  14.74   0.43     0.42          0.14|
|  8:  1.3700 -  1.3103  1277   142  0.93  13.96   0.42     0.41          0.10|
|  9:  1.3103 -  1.2599  1276   148  0.93  12.33   0.42     0.41          0.06|
| 10:  1.2599 -  1.2164  1284   142  0.95  10.54   0.41     0.41          0.04|
| 11:  1.2164 -  1.1784  1269   134  0.96   8.60   0.42     0.42          0.03|
| 12:  1.1784 -  1.1447  1337   148  0.96   7.96   0.42     0.42          0.02|
| 13:  1.1447 -  1.1146  1273   134  0.97   7.31   0.42     0.42          0.02|
| 14:  1.1146 -  1.0874  1291   143  0.97   7.07   0.42     0.42          0.01|
| 15:  1.0874 -  1.0627  1282   161  0.97   6.55   0.42     0.42          0.01|
| 16:  1.0627 -  1.0400  1275   144  0.96   7.99   0.42     0.42          0.01|
| 17:  1.0400 -  1.0192  1298   135  0.96  10.27   0.42     0.42          0.01|
| 18:  1.0192 -  1.0000  1270   135  0.95  12.17   0.41     0.41          0.01|
|alpha:            min =        0.41 max =            0.50 mean =         0.43|
|beta:             min =        0.01 max =            6.25 mean =         0.65|
|figures of merit: min =        0.01 max =            1.00 mean =         0.94|
|phase err.(work): min =        0.00 max =           89.20 mean =        11.84|
|phase err.(test): min =        0.00 max =           89.15 mean =        12.55|
|-----------------------------------------------------------------------------|

                        ----------Neutron data----------                       

|--(resolution: 1.50 - 24.09 A; n_refl. = 7648)-------------------------------|
|                                                                             |
| r_work= 0.2258   r_free= 0.2226   ksol= 0.00   Bsol= 0.00   scale= 0.488    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.048497          |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 24.0910 -  2.7246 1.00   1149  129 0.1552 0.1499      19.206      19.509|
|  2:  2.7246 -  2.1631 1.00   1149  125 0.2814 0.2753      20.876       20.47|
|  3:  2.1631 -  1.8898 1.00   1135  130 0.2582 0.2196      13.736       12.44|
|  4:  1.8898 -  1.7170 1.00   1139  127 0.2247 0.2384      7.5904      8.1904|
|  5:  1.7170 -  1.5940 1.00   1165  126 0.2176 0.2197      4.7881      5.4065|
|  6:  1.5940 -  1.5000 1.00   1137  137 0.2266 0.2155      3.7414      3.5857|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 24.0910 -  2.7246  1149   129  0.91  16.19   0.51     0.51         36.16|
|  2:  2.7246 -  2.1631  1149   125  0.88  20.12   0.46     0.45         28.83|
|  3:  2.1631 -  1.8898  1135   130  0.87  21.19   0.46     0.43         21.47|
|  4:  1.8898 -  1.7170  1139   127  0.86  21.84   0.46     0.43         15.21|
|  5:  1.7170 -  1.5940  1165   126  0.86  21.35   0.47     0.44         10.25|
|  6:  1.5940 -  1.5000  1137   137  0.88  20.09   0.46     0.43          6.70|
|alpha:            min =        0.43 max =            0.51 mean =         0.45|
|beta:             min =        6.70 max =           36.16 mean =        19.78|
|figures of merit: min =        0.01 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.42 mean =        20.13|
|phase err.(test): min =        0.00 max =           89.81 mean =        20.24|
|-----------------------------------------------------------------------------|

============================== Outliers rejection =============================


                         ----------x-ray data----------                        

Distribution of F-obs values before outliers rejection:
     0.007 - 4.961      : 23965
     4.961 - 9.915      : 1242
     9.915 - 14.869     : 223
    14.869 - 19.824     : 87
    19.824 - 24.778     : 74
    24.778 - 29.732     : 50
    29.732 - 34.686     : 32
    34.686 - 39.640     : 26
    39.640 - 44.594     : 20
    44.594 - 49.549     : 9

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 0
model_based_outliers     = 0
total                    = 0

Distribution of F-obs values after outliers rejection:
     0.007 - 4.961      : 23965
     4.961 - 9.915      : 1242
     9.915 - 14.869     : 223
    14.869 - 19.824     : 87
    19.824 - 24.778     : 74
    24.778 - 29.732     : 50
    29.732 - 34.686     : 32
    34.686 - 39.640     : 26
    39.640 - 44.594     : 20
    44.594 - 49.549     : 9

                        ----------neutron data----------                       

Distribution of F-obs values before outliers rejection:
     0.014 - 9.715      : 3793
     9.715 - 19.416     : 2954
    19.416 - 29.118     : 609
    29.118 - 38.819     : 105
    38.819 - 48.520     : 58
    48.520 - 58.221     : 43
    58.221 - 67.923     : 36
    67.923 - 77.624     : 21
    77.624 - 87.325     : 20
    87.325 - 97.027     : 9

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 0
model_based_outliers     = 0
total                    = 0

Distribution of F-obs values after outliers rejection:
     0.014 - 9.715      : 3793
     9.715 - 19.416     : 2954
    19.416 - 29.118     : 609
    29.118 - 38.819     : 105
    38.819 - 48.520     : 58
    48.520 - 58.221     : 43
    58.221 - 67.923     : 36
    67.923 - 77.624     : 21
    77.624 - 87.325     : 20
    87.325 - 97.027     : 9

        ----------Initial model statistics (before refinement)----------       

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.002:    19 |   0.022 -   0.270:     7 |  2.204 -  2.421:       10 |
| 0.002 - 0.003:     4 |   0.270 -   0.517:     7 |  2.421 -  2.639:        9 |
| 0.003 - 0.005:     0 |   0.517 -   0.764:     6 |  2.639 -  2.857:       19 |
| 0.005 - 0.006:     2 |   0.764 -   1.011:     9 |  2.857 -  3.074:        6 |
| 0.006 - 0.008:     1 |   1.011 -   1.258:     5 |  3.074 -  3.292:       18 |
| 0.008 - 0.009:     1 |   1.258 -   1.505:     7 |  3.292 -  3.510:        3 |
| 0.009 - 0.011:     0 |   1.505 -   1.752:     4 |  3.510 -  3.727:       13 |
| 0.011 - 0.012:     0 |   1.752 -   2.000:     2 |  3.727 -  3.945:        6 |
| 0.012 - 0.014:     0 |   2.000 -   2.247:     3 |  3.945 -  4.163:        2 |
| 0.014 - 0.015:     1 |   2.247 -   2.494:     2 |  4.163 -  4.380:        5 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |       28 |   0.004    0.015  0.000 |       0.018 |              |
|     angle |       52 |   1.201    2.494  0.022 |       0.190 |              |
| chirality |        2 |   0.091    0.101  0.081 |       0.209 |        0.243 |
| planarity |        0 |   0.000    0.000  0.000 |       0.000 |              |
|  dihedral |        6 |  35.053   52.899  3.977 |       5.461 |              |
| nonbonded |       28 |   3.154    4.380  2.204 |       0.000 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.946)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 28     0      5.78    15.65   11.52    None  None   None       |
|    all(noH): 14     0      7.61    15.65   11.63    None  None   None       |
|    Sol.    : 0      0      None    None    None     None  None   None       |
|    Mac.    : 14     0      7.61    15.65   11.63    None  None   None       |
|    Hyd.    : 14     0      5.78    15.49   11.42    None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     7.610 -   8.414:    2   |   5:    11.630 -  12.434:    1        |
|      1:     8.414 -   9.218:    2   |   6:    12.434 -  13.238:    1        |
|      2:     9.218 -  10.022:    1   |   7:    13.238 -  14.042:    4        |
|      3:    10.022 -  10.826:    0   |   8:    14.042 -  14.846:    0        |
|      4:    10.826 -  11.630:    1   |   9:    14.846 -  15.650:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

|-Occupancies statistics------------------------------------------------------|
| occupancies: max = 1.99   min = 0.01   number of occupancies < 0.1 = 3      |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************

|-x-ray data-(resolution: 1.00 - 24.09 A; n_refl. = 25728)--------------------|
|                                                                             |
| r_work= 0.1698   r_free= 0.1711   ksol= 0.00   Bsol= 0.00   scale= 0.488    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.48 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.021697          |
|-----------------------------------------------------------------------------|

|-neutron data-(resolution: 1.50 - 24.09 A; n_refl. = 7648)-------------------|
|                                                                             |
| r_work= 0.2258   r_free= 0.2226   ksol= 0.00   Bsol= 0.00   scale= 0.488    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.048497          |
|-----------------------------------------------------------------------------|

============================= Occupancy refinement ============================

|-occupancy refinement: start-------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.1698 r_free = 0.1711    target_work(ls_wunit_k1) = 0.022         |
|                                   neutron                                   |
| r_work = 0.2258 r_free = 0.2226    target_work(ls_wunit_k1) = 0.048         |
| occupancies: max = 1.99  min = 0.01   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0001 r_free = 0.0001    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************

|-x-ray data-(resolution: 1.00 - 24.09 A; n_refl. = 25728)--------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.00 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-neutron data-(resolution: 1.50 - 24.09 A; n_refl. = 7648)-------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.063    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

============================= Occupancy refinement ============================

|-occupancy refinement: start-------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************

|-x-ray data-(resolution: 1.00 - 24.09 A; n_refl. = 25728)--------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.00 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-neutron data-(resolution: 1.50 - 24.09 A; n_refl. = 7648)-------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.063    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

============================= Occupancy refinement ============================

|-occupancy refinement: start-------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************

|-x-ray data-(resolution: 1.00 - 24.09 A; n_refl. = 25728)--------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.00 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-neutron data-(resolution: 1.50 - 24.09 A; n_refl. = 7648)-------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.063    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

============================= Occupancy refinement ============================

|-occupancy refinement: start-------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************

|-x-ray data-(resolution: 1.00 - 24.09 A; n_refl. = 25728)--------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.00 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-neutron data-(resolution: 1.50 - 24.09 A; n_refl. = 7648)-------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.063    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

============================= Occupancy refinement ============================

|-occupancy refinement: start-------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************

|-x-ray data-(resolution: 1.00 - 24.09 A; n_refl. = 25728)--------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.00 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-neutron data-(resolution: 1.50 - 24.09 A; n_refl. = 7648)-------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.063    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

============================= Occupancy refinement ============================

|-occupancy refinement: start-------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************

|-x-ray data-(resolution: 1.00 - 24.09 A; n_refl. = 25728)--------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.00 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-neutron data-(resolution: 1.50 - 24.09 A; n_refl. = 7648)-------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.063    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

============================= Occupancy refinement ============================

|-occupancy refinement: start-------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************

|-x-ray data-(resolution: 1.00 - 24.09 A; n_refl. = 25728)--------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.00 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-neutron data-(resolution: 1.50 - 24.09 A; n_refl. = 7648)-------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.063    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

============================= Occupancy refinement ============================

|-occupancy refinement: start-------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************

|-x-ray data-(resolution: 1.00 - 24.09 A; n_refl. = 25728)--------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.00 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-neutron data-(resolution: 1.50 - 24.09 A; n_refl. = 7648)-------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.063    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

============================= Occupancy refinement ============================

|-occupancy refinement: start-------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************

|-x-ray data-(resolution: 1.00 - 24.09 A; n_refl. = 25728)--------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.00 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-neutron data-(resolution: 1.50 - 24.09 A; n_refl. = 7648)-------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.063    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

============================= Occupancy refinement ============================

|-occupancy refinement: start-------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
|                                    X-ray                                    |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
|                                   neutron                                   |
| r_work = 0.0000 r_free = 0.0000    target_work(ls_wunit_k1) = 0.000         |
| occupancies: max = 0.62  min = 0.38   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

                         ----------X-ray data----------                        

|--(resolution: 1.00 - 24.09 A; n_refl. = 25728)------------------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.00 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 24.0949 -  2.6197 1.00   1285  142 0.0000 0.0000  2.9675e-13   2.963e-13|
|  2:  2.6197 -  2.0797 1.00   1290  142 0.0000 0.0000  1.6429e-13  1.6783e-13|
|  3:  2.0797 -  1.8169 1.00   1276  148 0.0000 0.0000  1.1401e-13  9.4676e-14|
|  4:  1.8169 -  1.6508 1.00   1303  143 0.0000 0.0000  1.2267e-13  1.2094e-13|
|  5:  1.6508 -  1.5325 1.00   1267  143 0.0000 0.0000  1.2154e-13  1.2474e-13|
|  6:  1.5325 -  1.4422 1.00   1291  143 0.0000 0.0000  1.0769e-13  1.0733e-13|
|  7:  1.4422 -  1.3700 1.00   1304  153 0.0000 0.0000  8.8383e-14   9.233e-14|
|  8:  1.3700 -  1.3103 1.00   1277  142 0.0000 0.0000  7.6028e-14  7.6512e-14|
|  9:  1.3103 -  1.2599 1.00   1276  148 0.0000 0.0000   7.169e-14  6.7916e-14|
| 10:  1.2599 -  1.2164 1.00   1284  142 0.0000 0.0000  6.7022e-14  7.2455e-14|
| 11:  1.2164 -  1.1784 1.00   1269  134 0.0000 0.0000  6.5421e-14  6.8647e-14|
| 12:  1.1784 -  1.1447 1.00   1337  148 0.0000 0.0000  6.4179e-14  6.2708e-14|
| 13:  1.1447 -  1.1146 1.00   1273  134 0.0000 0.0000  5.9953e-14  5.6405e-14|
| 14:  1.1146 -  1.0874 1.00   1291  143 0.0000 0.0000  5.7323e-14  5.8438e-14|
| 15:  1.0874 -  1.0627 1.00   1282  161 0.0000 0.0000  5.3393e-14   4.988e-14|
| 16:  1.0627 -  1.0400 1.00   1275  144 0.0000 0.0000  5.0062e-14  4.6266e-14|
| 17:  1.0400 -  1.0192 1.00   1298  135 0.0000 0.0000  4.6272e-14  4.5289e-14|
| 18:  1.0192 -  1.0000 1.00   1270  135 0.0000 0.0000  4.2117e-14  4.4162e-14|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 24.0949 -  2.6197  1285   142  1.00   0.00   1.00     1.00          0.00|
|  2:  2.6197 -  2.0797  1290   142  1.00   0.00   1.00     1.00          0.00|
|  3:  2.0797 -  1.8169  1276   148  1.00   0.00   1.00     1.00          0.00|
|  4:  1.8169 -  1.6508  1303   143  1.00   0.00   1.00     1.00          0.00|
|  5:  1.6508 -  1.5325  1267   143  1.00   0.00   1.00     1.00          0.00|
|  6:  1.5325 -  1.4422  1291   143  1.00   0.00   1.00     1.00          0.00|
|  7:  1.4422 -  1.3700  1304   153  1.00   0.00   1.00     1.00          0.00|
|  8:  1.3700 -  1.3103  1277   142  1.00   0.00   1.00     1.00          0.00|
|  9:  1.3103 -  1.2599  1276   148  1.00   0.00   1.00     1.00          0.00|
| 10:  1.2599 -  1.2164  1284   142  1.00   0.00   1.00     1.00          0.00|
| 11:  1.2164 -  1.1784  1269   134  1.00   0.00   1.00     1.00          0.00|
| 12:  1.1784 -  1.1447  1337   148  1.00   0.00   1.00     1.00          0.00|
| 13:  1.1447 -  1.1146  1273   134  1.00   0.00   1.00     1.00          0.00|
| 14:  1.1146 -  1.0874  1291   143  1.00   0.00   1.00     1.00          0.00|
| 15:  1.0874 -  1.0627  1282   161  1.00   0.00   1.00     1.00          0.00|
| 16:  1.0627 -  1.0400  1275   144  1.00   0.00   1.00     1.00          0.00|
| 17:  1.0400 -  1.0192  1298   135  1.00   0.00   1.00     1.00          0.00|
| 18:  1.0192 -  1.0000  1270   135  1.00   0.00   1.00     1.00          0.00|
|alpha:            min =        1.00 max =            1.00 mean =         1.00|
|beta:             min =        0.00 max =            0.00 mean =         0.00|
|figures of merit: min =        1.00 max =            1.00 mean =         1.00|
|phase err.(work): min =        0.00 max =            0.00 mean =         0.00|
|phase err.(test): min =        0.00 max =            0.00 mean =         0.00|
|-----------------------------------------------------------------------------|

                        ----------Neutron data----------                       

|--(resolution: 1.50 - 24.09 A; n_refl. = 7648)-------------------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.063    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 24.0910 -  2.7246 1.00   1149  129 0.0000 0.0000  6.6335e-13   5.841e-13|
|  2:  2.7246 -  2.1631 1.00   1149  125 0.0000 0.0000  2.6919e-13   2.989e-13|
|  3:  2.1631 -  1.8898 1.00   1135  130 0.0000 0.0000  2.8087e-13  2.2995e-13|
|  4:  1.8898 -  1.7170 1.00   1139  127 0.0000 0.0000  2.0136e-13  2.2351e-13|
|  5:  1.7170 -  1.5940 1.00   1165  126 0.0000 0.0000   1.417e-13  1.3731e-13|
|  6:  1.5940 -  1.5000 1.00   1137  137 0.0000 0.0000  8.3598e-14  9.1153e-14|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 24.0910 -  2.7246  1149   129  1.00   0.00   1.06     0.94          0.00|
|  2:  2.7246 -  2.1631  1149   125  1.00   0.00   1.06     0.94          0.00|
|  3:  2.1631 -  1.8898  1135   130  1.00   0.00   1.06     0.94          0.00|
|  4:  1.8898 -  1.7170  1139   127  1.00   0.00   1.06     0.94          0.00|
|  5:  1.7170 -  1.5940  1165   126  1.00   0.00   1.06     0.94          0.00|
|  6:  1.5940 -  1.5000  1137   137  1.00   0.00   1.06     0.94          0.00|
|alpha:            min =        0.94 max =            0.94 mean =         0.94|
|beta:             min =        0.00 max =            0.00 mean =         0.00|
|figures of merit: min =        1.00 max =            1.00 mean =         1.00|
|phase err.(work): min =        0.00 max =            0.00 mean =         0.00|
|phase err.(test): min =        0.00 max =            0.00 mean =         0.00|
|-----------------------------------------------------------------------------|

================= overall refinement statistics: step by step =================

****************** REFINEMENT STATISTICS STEP BY STEP ******************
leading digit, like 1_, means number of macro-cycle                     
0    : statistics at the very beginning when nothing is done yet        
1_occ: refinement of occupancies                                        
------------------------------------------------------------------------
 R-factors, x-ray target values and norm of gradient of x-ray target
 stage     r-work r-free  xray_target_w  xray_target_t
   0    :  0.1698 0.1711   2.169682e-02   2.059857e-02
   1_occ:  0.0000 0.0000   5.042539e-10   4.776138e-10
   2_occ:  0.0000 0.0000   2.976826e-12   2.804598e-12
   3_occ:  0.0000 0.0000   2.451080e-14   2.176019e-14
   4_occ:  0.0000 0.0000   6.557633e-15   5.878175e-15
   5_occ:  0.0000 0.0000   6.397588e-15   5.833639e-15
   6_occ:  0.0000 0.0000   6.400554e-15   5.827913e-15
   7_occ:  0.0000 0.0000   6.400512e-15   5.827967e-15
   8_occ:  0.0000 0.0000   6.400746e-15   5.827669e-15
   9_occ:  0.0000 0.0000   6.399605e-15   5.829270e-15
  10_occ:  0.0000 0.0000   6.412798e-15   5.821015e-15
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   2_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   3_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   4_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   5_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   6_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   7_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   8_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   9_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  10_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  11.911 0.9372  0.4287        0.654
   1_occ:   0.000 1.0000  1.0000        0.000
   2_occ:   0.000 1.0000  1.0000        0.000
   3_occ:   0.000 1.0000  1.0000        0.000
   4_occ:   0.000 1.0000  1.0000        0.000
   5_occ:   0.000 1.0000  1.0000        0.000
   6_occ:   0.000 1.0000  1.0000        0.000
   7_occ:   0.000 1.0000  1.0000        0.000
   8_occ:   0.000 1.0000  1.0000        0.000
   9_occ:   0.000 1.0000  1.0000        0.000
  10_occ:   0.000 1.0000  1.0000        0.000
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   1_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   2_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   3_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   4_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   5_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   6_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   7_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   8_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   9_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
  10_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   1_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   2_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   3_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   4_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   5_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   6_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   7_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   8_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   9_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
  10_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
------------------------------------------------------------------------
 stage      b_max   b_min   b_ave
   0    :   15.65    5.78   11.52
   1_occ:   15.65    5.78   11.52
   2_occ:   15.65    5.78   11.52
   3_occ:   15.65    5.78   11.52
   4_occ:   15.65    5.78   11.52
   5_occ:   15.65    5.78   11.52
   6_occ:   15.65    5.78   11.52
   7_occ:   15.65    5.78   11.52
   8_occ:   15.65    5.78   11.52
   9_occ:   15.65    5.78   11.52
  10_occ:   15.65    5.78   11.52
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_occ:    0.000    0.000    0.000
   2_occ:    0.000    0.000    0.000
   3_occ:    0.000    0.000    0.000
   4_occ:    0.000    0.000    0.000
   5_occ:    0.000    0.000    0.000
   6_occ:    0.000    0.000    0.000
   7_occ:    0.000    0.000    0.000
   8_occ:    0.000    0.000    0.000
   9_occ:    0.000    0.000    0.000
  10_occ:    0.000    0.000    0.000
------------------------------------------------------------------------
****************** REFINEMENT STATISTICS STEP BY STEP ******************
leading digit, like 1_, means number of macro-cycle                     
0    : statistics at the very beginning when nothing is done yet        
1_occ: refinement of occupancies                                        
------------------------------------------------------------------------
 R-factors, x-ray target values and norm of gradient of x-ray target
 stage     r-work r-free  xray_target_w  xray_target_t
   0    :  0.2258 0.2226   4.849695e-02   4.745504e-02
   1_occ:  0.0000 0.0000   2.167941e-09   2.045469e-09
   2_occ:  0.0000 0.0000   1.285381e-11   1.212971e-11
   3_occ:  0.0000 0.0000   8.563425e-14   8.098374e-14
   4_occ:  0.0000 0.0000   2.205397e-15   2.090021e-15
   5_occ:  0.0000 0.0000   9.221455e-16   8.621218e-16
   6_occ:  0.0000 0.0000   9.823443e-16   9.202875e-16
   7_occ:  0.0000 0.0000   9.816386e-16   9.196066e-16
   8_occ:  0.0000 0.0000   9.855348e-16   9.233659e-16
   9_occ:  0.0000 0.0000   9.657260e-16   9.042466e-16
  10_occ:  0.0000 0.0000   1.137811e-15   1.069934e-15
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   2_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   3_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   4_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   5_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   6_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   7_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   8_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   9_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  10_occ:  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  20.140 0.8756  0.4490       19.762
   1_occ:   0.000 1.0000  0.9406        0.000
   2_occ:   0.000 1.0000  0.9406        0.000
   3_occ:   0.000 1.0000  0.9406        0.000
   4_occ:   0.000 1.0000  0.9406        0.000
   5_occ:   0.000 1.0000  0.9406        0.000
   6_occ:   0.000 1.0000  0.9406        0.000
   7_occ:   0.000 1.0000  0.9406        0.000
   8_occ:   0.000 1.0000  0.9406        0.000
   9_occ:   0.000 1.0000  0.9406        0.000
  10_occ:   0.000 1.0000  0.9406        0.000
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   1_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   2_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   3_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   4_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   5_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   6_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   7_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   8_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
   9_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
  10_occ:   1.201  0.004  0.091 35.053  0.000  3.154   2.4333e-01
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   1_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   2_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   3_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   4_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   5_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   6_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   7_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   8_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
   9_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
  10_occ:   2.494  0.015  0.101 52.899  0.000  2.204   7.1015e-01
------------------------------------------------------------------------
 stage      b_max   b_min   b_ave
   0    :   15.65    5.78   11.52
   1_occ:   15.65    5.78   11.52
   2_occ:   15.65    5.78   11.52
   3_occ:   15.65    5.78   11.52
   4_occ:   15.65    5.78   11.52
   5_occ:   15.65    5.78   11.52
   6_occ:   15.65    5.78   11.52
   7_occ:   15.65    5.78   11.52
   8_occ:   15.65    5.78   11.52
   9_occ:   15.65    5.78   11.52
  10_occ:   15.65    5.78   11.52
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_occ:    0.000    0.000    0.000
   2_occ:    0.000    0.000    0.000
   3_occ:    0.000    0.000    0.000
   4_occ:    0.000    0.000    0.000
   5_occ:    0.000    0.000    0.000
   6_occ:    0.000    0.000    0.000
   7_occ:    0.000    0.000    0.000
   8_occ:    0.000    0.000    0.000
   9_occ:    0.000    0.000    0.000
  10_occ:    0.000    0.000    0.000
------------------------------------------------------------------------

CPU time actual refinement: 23.86


============================== Exporting results ==============================

Writing refined structure to PDB file:
  /net/chevy/raid1/afonine/PROJ/development/anne_g/refinement_result_001.pdb
n_use            =  28
n_use_u_iso      =  28
n_use_u_aniso    =  0
n_grad_site      =  0
n_grad_u_iso     =  0
n_grad_u_aniso   =  0
n_grad_occupancy =  28
n_grad_fp        =  0
n_grad_fdp       =  0
n_anisotropic_flag =  0
total number of scatterers =  28

Writing map coefficients to MTZ file:
  /net/chevy/raid1/afonine/PROJ/development/anne_g/refinement_result_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/chevy/raid1/afonine/PROJ/development/anne_g/refinement_result_002.def


=============================== Detailed timings ==============================

Pure refinement (no I/O, processing, etc)= 23.75  
  Macro-tasks:
    bulk solvent and scale       = 2.52   
    collect and process          = 1.05   
    TOTAL for macro-tasks        = 3.57   
  Micro-tasks:
    mask                            = 0.00   
    f_calc                          = 5.48   
    alpha_beta                      = 2.35   
    target                          = 0.08   
    gradients_wrt_atomic_parameters = 4.27   
    fmodel                         = 1.02   
    r_factors                      = 0.06   
    phase_errors                   = 3.31   
    foms                           = 0.14   
    TOTAL for micro-tasks          = 16.71  
NUMBER OF MASK CALCS=  14
Time per interpreted Python bytecode instruction: 1.112 micro seconds
Total CPU time: 30.91 seconds
from_scatterers_fft:    340 calls, 5.32 s
gradients_fft:          264 calls, 4.24 s

=========================== phenix.refine: finished ===========================

# Date 2009-02-10 Time 13:17:52 PST -0800 (1234300672.81 s)
wall clock time: 30.50 s

X-ray data:
  Start R-work = 0.1698, R-free = 0.1711 (no bulk solvent and anisotropic scale)
  Final R-work = 0.0000, R-free = 0.0000 (no bulk solvent and anisotropic scale)

  Start R-work = 0.1698, R-free = 0.1711
  Final R-work = 0.0000, R-free = 0.0000
Neutron data:
  Start R-work = 0.2258, R-free = 0.2226
  Final R-work = 0.0000, R-free = 0.0000