#############################################################
##                     phenix.xtriage                      ##
##                                                         ##
##     P.H. Zwart, R.W. Grosse-Kunstleve & P.D. Adams      ##
##                                                         ##
#############################################################
#phil __OFF__
  This cryptic code, together with the tags __ON__ and __OFF__
  allows one to use the log file as an input file for xtriage.
  Try : phenix.xtriage  <logfile> to give it a try!

Date 2007-12-01 Time 00:45:42 PST -0800 (1196498742.48 s)


##-------------------------------------------##
## WARNING:                                  ##
## Number of residues unspecified            ##
##-------------------------------------------##


Effective parameters: 
#phil __ON__
scaling.input {
  parameters {
    asu_contents {
      n_residues = None
      n_bases = None
      n_copies_per_asu = None
    }
    misc_twin_parameters {
      missing_symmetry {
        tanh_location = 0.08
        tanh_slope = 50
      }
      twinning_with_ncs {
        perform_analyses = False
        n_bins = 7
      }
      twin_test_cuts {
        low_resolution = 10
        high_resolution = None
        isigi_cut = 3
        completeness_cut = 0.85
      }
    }
    reporting {
      verbose = 1
      log = "logfile.log"
      ccp4_style_graphs = True
    }
  }
  xray_data {
    file_name = "1yfs.mtz"
    obs_labels = None
    calc_labels = None
    unit_cell = 173.026001 73.86799622 73.99900055 90 90 90
    space_group = "P 21 21 21"
    high_resolution = None
    low_resolution = None
    reference {
      data {
        file_name = None
        labels = None
        unit_cell = None
        space_group = None
      }
    }
  }
}
#phil __END__


Symmetry, cell and reflection file content summary

Miller array info: 1yfs.mtz:FOBS_X,SIGFOBS_X
Observation type: xray.amplitude
Type of data: double, size=57744
Type of sigmas: double, size=57744
Number of Miller indices: 57744
Anomalous flag: False
Unit cell: (173.026, 73.868, 73.999, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 5502
Resolution range: 36.934 2.08
Completeness in resolution range: 0.998616
Completeness with d_max=infinity: 0.998358

##----------------------------------------------------##
##                    Basic statistics                ##
##----------------------------------------------------##

Number of residues unknown, assuming 50% solvent content

----------------------------------------------------------------
|              Best guess :  865  residues in the asu          |
----------------------------------------------------------------


Completeness and data strength analyses 

  The following table lists the completeness in various resolution
  ranges, after applying a I/sigI cut. Miller indices for which
  individual I/sigI values are larger than the value specified in
  the top row of the table, are retained, while other intensities
  are discarded. The resulting completeness profiles are an indication
  of the strength of the data.

----------------------------------------------------------------------------------------
| Res. Range   | I/sigI>1  | I/sigI>2  | I/sigI>3  | I/sigI>5  | I/sigI>10 | I/sigI>15 |
----------------------------------------------------------------------------------------
| 36.94 - 5.13 | 98.4%     | 98.4%     | 98.3%     | 98.1%     | 97.4%     | 96.2%     |
|  5.13 - 4.07 | 99.8%     | 99.8%     | 99.7%     | 99.7%     | 99.2%     | 98.4%     |
|  4.07 - 3.56 | 99.9%     | 99.8%     | 99.7%     | 99.4%     | 98.6%     | 97.3%     |
|  3.56 - 3.23 | 99.9%     | 99.8%     | 99.6%     | 99.1%     | 96.7%     | 93.8%     |
|  3.23 - 3.00 | 100.0%    | 99.8%     | 99.7%     | 99.0%     | 96.4%     | 91.1%     |
|  3.00 - 2.82 | 100.0%    | 99.6%     | 99.2%     | 98.1%     | 92.5%     | 83.5%     |
|  2.82 - 2.68 | 99.9%     | 99.4%     | 98.9%     | 97.2%     | 88.3%     | 75.7%     |
|  2.68 - 2.56 | 99.9%     | 99.3%     | 98.5%     | 96.0%     | 83.9%     | 66.9%     |
|  2.56 - 2.47 | 99.7%     | 98.7%     | 97.6%     | 94.0%     | 75.5%     | 56.7%     |
|  2.47 - 2.38 | 99.8%     | 98.7%     | 97.0%     | 92.2%     | 70.9%     | 49.1%     |
|  2.38 - 2.31 | 99.8%     | 98.4%     | 96.2%     | 88.9%     | 64.1%     | 40.1%     |
|  2.31 - 2.24 | 99.6%     | 97.4%     | 95.0%     | 86.3%     | 57.1%     | 30.1%     |
|  2.24 - 2.18 | 99.6%     | 95.7%     | 91.0%     | 80.1%     | 48.7%     | 24.0%     |
|  2.18 - 2.13 | 99.4%     | 94.7%     | 89.9%     | 77.3%     | 42.4%     | 20.2%     |
----------------------------------------------------------------------------------------

  The completeness of data for which I/sig(I)>3.00, exceeds  85% for
  for resolution ranges lower than 2.13A.
  The data are cut at this resolution for the potential twin tests 
  and intensity statistics.
ML estimate of overall B_cart value of 1yfs.mtz:FOBS_X,SIGFOBS_X:
19.59,  0.00,  0.00
       21.63,  0.00
              22.11
Equivalent representation as U_cif: 
 0.25, -0.00, -0.00
        0.27,  0.00
               0.28

Eigen analyses of B-cart:
                 Value   Vector
Eigenvector 1 :  22.108  ( 0.00,  0.00,  1.00)
Eigenvector 2 :  21.629  ( 0.00,  1.00, -0.00)
Eigenvector 3 :  19.591  ( 1.00, -0.00, -0.00)

ML estimate of  -log of scale factor of 1yfs.mtz:FOBS_X,SIGFOBS_X:
 0.45


Low resolution completeness analyses 

 The following table shows the completeness
 of the data to 5 Angstrom.
unused:         - 36.9350 [  0/15 ] 0.000
bin  1: 36.9350 - 10.6940 [438/487] 0.899
bin  2: 10.6940 -  8.5225 [451/459] 0.983
bin  3:  8.5225 -  7.4553 [431/433] 0.995
bin  4:  7.4553 -  6.7782 [448/449] 0.998
bin  5:  6.7782 -  6.2949 [437/437] 1.000
bin  6:  6.2949 -  5.9254 [439/440] 0.998
bin  7:  5.9254 -  5.6297 [430/431] 0.998
bin  8:  5.6297 -  5.3854 [431/431] 1.000
bin  9:  5.3854 -  5.1787 [418/419] 0.998
bin 10:  5.1787 -  5.0004 [432/433] 0.998
unused:  5.0004 -         [  0/0  ]



Mean intensity analyses 
 Analyses of the mean intensity. 
 Inspired by: Morris et al. (2004). J. Synch. Rad.11, 56-59.
 The following resolution shells are worrisome: 
------------------------------------------------
| d_spacing | z_score | compl. | <Iobs>/<Iexp> |
------------------------------------------------
|    3.492  |   5.79  |   1.00 |     0.810     |
|    3.333  |   5.50  |   1.00 |     0.829     |
|    3.262  |   5.98  |   1.00 |     0.816     |
------------------------------------------------

 Possible reasons for the presence of the reported
 unexpected low or elevated mean intensity in
 a given resolution bin are : 
 - missing overloaded or weak reflections
 - suboptimal data processing
 - satellite (ice) crystals
 - NCS
 - translational pseudo symmetry (detected elsewhere)
 - outliers (detected elsewhere)
 - ice rings (detected elsewhere)
 - other problems
 Note that the presence of abnormalities 
 in a certain region of reciprocal space might
 confuse the data validation algorithm throughout
 a large region of reciprocal space, even though
 the data are acceptable in those areas. 


Possible outliers 
  Inspired by: Read, Acta Cryst. (1999). D55, 1759-1764

 Acentric reflections:

            None 

 Centric reflections:

            None 


Ice ring related problems

 The following statistics were obtained from ice-ring 
 insensitive resolution ranges 
  mean bin z_score      : 1.59
      ( rms deviation   : 1.28 )
  mean bin completeness : 1.00
     ( rms deviation   : 0.00 )

 The following table shows the z-scores 
 and completeness in ice-ring sensitive areas.
 Large z-scores and high completeness in these 
 resolution ranges might be a reason to re-assess
 your data processsing if ice rings were present.

------------------------------------------------
| d_spacing | z_score | compl. | Rel. Ice int. |
------------------------------------------------
|    3.897  |   3.35  |   1.00 |     1.000     |
|    3.669  |   2.83  |   1.00 |     0.750     |
|    3.441  |   2.33  |   1.00 |     0.530     |
|    2.671  |   0.90  |   1.00 |     0.170     |
|    2.249  |   0.96  |   1.00 |     0.390     |
------------------------------------------------

 Abnormalities in mean intensity or completeness at
 resolution ranges with a relative ice ring intensity
 lower than 0.10 will be ignored.

 No ice ring related problems detected.
 If ice rings were present, the data does not look
 worse at ice ring related d_spacings as compared
 to the rest of the data set 






$TABLE: Intensity plots:
$GRAPHS
:Intensity plots 
:A:1,2,3,4:
$$
1/resol^2   <I>_smooth_approximation   <I>_via_binning   <I>_expected   $$ 
$$
0.010004   420537.882239   403914.450234   355388.207578
0.014004   319505.654480   353440.781108   279958.602996
0.018004   238146.232278   223575.805410   205581.180131
0.022004   199548.041140   174911.372581   176131.929814
0.026004   193269.007469   171432.728246   176038.055829
0.030004   210727.290627   193313.399020   193722.402852
0.034004   246898.857068   226595.746872   235321.264326
0.038004   296621.017221   322306.726517   301538.446182
0.042004   352032.375966   344288.771077   376535.982383
0.046004   402882.844823   367783.386065   438123.657657
0.050004   439605.991081   461052.511213   472629.041067
0.054004   456900.647162   425358.593301   480668.554535
0.058004   455148.876684   427901.273338   472609.506255
0.062004   439013.643126   414491.045393   460086.957398
0.066004   414708.568367   395100.129228   449884.743633
0.070004   387737.614313   377813.416043   442610.652805
0.074004   361855.822482   385057.134727   435015.048562
0.078004   339027.565349   380034.920443   423374.810624
0.082004   319853.347838   328912.760365   405865.504521
0.086004   304074.227162   351386.835040   383161.784012
0.090004   290985.586010   296591.532068   357641.845870
0.094004   279733.261382   271035.217927   332069.639915
0.098004   269515.274291   282072.555125   308529.813696
0.102004   259712.494383   247546.407209   287986.321195
0.106004   249958.182150   253791.379309   270427.134190
0.110004   240149.254981   227319.776482   255321.745713
0.114004   230405.946779   220961.574259   242087.179475
0.118004   220995.930027   225648.054444   230366.363294
0.122004   212245.545226   212076.631064   220073.086168
0.126004   204459.552393   200323.058418   211273.292766
0.130004   197862.815723   188186.711978   204018.641150
0.134004   192567.475768   198016.746664   198230.455627
0.138004   188562.184935   173607.342844   193679.081973
0.142004   185717.787827   195912.354106   190047.919588
0.146004   183805.404525   182248.996081   187036.134466
0.150004   182525.663734   173502.594840   184447.255576
0.154004   181549.216727   179734.768190   182227.325415
0.158004   180567.057673   166261.293734   180443.564279
0.162004   179344.783694   165306.605516   179219.554344
0.166004   177769.971887   166576.488424   178656.908121
0.170004   175879.709251   170466.487832   178773.594192
0.174004   173858.415378   183596.087696   179478.384153
0.178004   172003.784138   179513.450833   180585.242594
0.182004   170667.006853   176871.649758   181857.268200
0.186004   170177.806702   178296.006262   183061.548167
0.190004   170763.534498   173951.211244   184015.648479
0.194004   172467.807775   180908.950288   184612.262632
0.198004   175074.818741   190434.424442   184817.764060
0.202004   178057.554878   178088.106776   184649.506509
0.206004   180592.909380   184294.086036   184142.821474
0.210004   181710.245192   179291.437426   183320.333938
0.214004   180628.695079   185194.180496   182173.628438
0.218004   177259.733414   178500.059580   180661.894864
0.222004   172738.245075   171474.665593   178726.043780
0.226004   169854.289606   168812.874819   176311.892342
0.231139   176999.951236   171310.652683   172475.512128
$$


$TABLE: Z scores and completeness:
$GRAPHS
:Data sanity and completeness check 
:A:1,2,3:
$$
1/resol^2   Z_score   Completeness   $$ 
$$
0.010004   1.370519   0.973529
0.014004   3.137306   0.995037
0.018004   1.288830   0.997797
0.022004   0.128217   0.997955
0.026004   0.495961   0.998084
0.030004   0.039214   0.998208
0.034004   0.745478   1.000000
0.038004   1.335218   0.996810
0.042004   1.830542   0.995455
0.046004   3.574923   1.000000
0.050004   0.511897   0.994318
0.054004   2.709417   0.998656
0.058004   2.344733   0.998684
0.062004   2.629971   0.997519
0.066004   3.345499   1.000000
0.070004   4.137633   0.997570
0.074004   3.205682   1.000000
0.078004   2.827406   0.997704
0.082004   5.790843   1.000000
0.086004   2.327693   0.998853
0.090004   5.499813   1.000000
0.094004   5.983294   1.000000
0.098004   2.548093   1.000000
0.102004   4.401843   1.000000
0.106004   1.804383   1.000000
0.110004   3.344564   1.000000
0.114004   2.690045   1.000000
0.118004   0.613596   1.000000
0.122004   1.124697   1.000000
0.126004   1.680633   1.000000
0.130004   2.505308   1.000000
0.134004   0.033054   1.000000
0.138004   3.405995   1.000000
0.142004   0.896490   1.000000
0.146004   0.785564   1.000000
0.150004   1.885473   1.000000
0.154004   0.428732   1.000000
0.158004   2.650557   1.000000
0.162004   2.616607   1.000000
0.166004   2.333879   1.000000
0.170004   1.550851   1.000000
0.174004   0.705504   1.000000
0.178004   0.189680   1.000000
0.182004   0.872737   1.000000
0.186004   0.825816   1.000000
0.190004   1.807172   1.000000
0.194004   0.649740   1.000000
0.198004   0.958629   1.000000
0.202004   1.219762   1.000000
0.206004   0.027303   1.000000
0.210004   0.738784   1.000000
0.214004   0.548958   1.000000
0.218004   0.397048   1.000000
0.222004   1.369538   1.000000
0.226004   1.435427   1.000000
0.231139   0.205635   1.000000
$$


$TABLE: <I/sigma_I>:
$GRAPHS
:Signal to noise 
:N:1,2:
$$
1/resol^2   <I/sigma_I>;_Signal_to_noise   $$ 
$$
0.002733   77.174175
0.006733   59.963395
0.010733   56.038938
0.014733   53.012137
0.018733   50.195637
0.022733   47.065114
0.026733   47.205251
0.030733   46.692125
0.034733   47.208281
0.038733   48.900752
0.042733   48.705452
0.046733   47.667294
0.050733   48.962160
0.054733   47.626930
0.058733   46.290570
0.062733   45.806903
0.066733   44.196562
0.070733   43.366795
0.074733   42.428861
0.078733   41.865226
0.082733   38.516264
0.086733   39.482516
0.090733   36.492725
0.094733   35.201362
0.098733   34.369970
0.102733   33.158897
0.106733   32.410475
0.110733   30.899610
0.114733   28.810407
0.118733   28.774539
0.122733   27.610308
0.126733   25.850617
0.130733   24.767848
0.134733   23.661403
0.138733   21.826101
0.142733   22.183793
0.146733   20.799225
0.150733   19.749090
0.154733   18.802943
0.158733   18.085472
0.162733   17.258791
0.166733   16.495862
0.170733   16.355874
0.174733   16.148032
0.178733   14.940074
0.182733   14.559583
0.186733   13.397417
0.190733   12.560938
0.194733   11.638327
0.198733   11.775846
0.202733   10.597747
0.206733   10.835981
0.210733   10.522652
0.214733   10.447435
0.218733   9.624907
0.222733   8.861502
0.226733   8.576067
0.230733   7.958731
$$

##----------------------------------------------------##
##                   Twinning Analyses                ##
##----------------------------------------------------##



Using data between 10.00 to 2.13 Angstrom.

Determining possible twin laws.

The following twin laws have been found:

-------------------------------------------------------------------------------
| Type | Axis   | R metric (%) | delta (le Page) | delta (Lebedev) | Twin law |
-------------------------------------------------------------------------------
|  PM  | 4-fold | 0.095        | 0.000           | 0.001           | h,l,-k   |
-------------------------------------------------------------------------------
M:  Merohedral twin law
PM: Pseudomerohedral twin law

  0 merohedral twin operators found
  1 pseudo-merohedral twin operators found
In total,   1 twin operator were found


Number of centrics  : 5052
Number of acentrics : 48335

 Largest Patterson peak with length larger than 15 Angstrom 

 Frac. coord.        :   0.196   -0.497   -0.497
 Distance to origin  :  61.996
 Height (origin=100) :   4.385
 p_value(height)     :   9.825e-01

   The reported p_value has the following meaning: 
     The probability that a peak of the specified height 
     or larger is found in a Patterson function of a 
     macro molecule that does not have any translational
     pseudo symmetry is equal to  9.825e-01 
     p_values smaller than 0.05 might indicate 
     weak translational pseudo symmetry, or the self vector of 
     a large anomalous scatterer such as Hg, whereas values 
     smaller than 1e-3 are a very strong indication for 
     the presence of translational pseudo symmetry.



Wilson ratio and moments 

Acentric reflections 
   <I^2>/<I>^2    :1.606   (untwinned: 2.000; perfect twin 1.500)
   <F>^2/<F^2>    :0.872   (untwinned: 0.785; perfect twin 0.885)
   <|E^2 - 1|>    :0.577   (untwinned: 0.736; perfect twin 0.541)


Centric reflections 
   <I^2>/<I>^2    :2.295   (untwinned: 3.000; perfect twin 2.000)
   <F>^2/<F^2>    :0.760   (untwinned: 0.637; perfect twin 0.785)
   <|E^2 - 1|>    :0.802   (untwinned: 0.968; perfect twin 0.736)



NZ test (0<=z<1) to detect twinning and possible translational NCS


-----------------------------------------------
|  Z  | Nac_obs | Nac_theo | Nc_obs | Nc_theo |
-----------------------------------------------
| 0.0 |   0.000 |    0.000 |  0.000 |   0.000 |
| 0.1 |   0.012 |    0.095 |  0.097 |   0.248 |
| 0.2 |   0.060 |    0.181 |  0.198 |   0.345 |
| 0.3 |   0.131 |    0.259 |  0.285 |   0.419 |
| 0.4 |   0.209 |    0.330 |  0.359 |   0.474 |
| 0.5 |   0.292 |    0.394 |  0.430 |   0.520 |
| 0.6 |   0.368 |    0.451 |  0.481 |   0.561 |
| 0.7 |   0.439 |    0.503 |  0.531 |   0.597 |
| 0.8 |   0.506 |    0.551 |  0.573 |   0.629 |
| 0.9 |   0.564 |    0.593 |  0.614 |   0.657 |
| 1.0 |   0.617 |    0.632 |  0.652 |   0.683 |
-----------------------------------------------
| Maximum deviation acentric      :  0.128    |
| Maximum deviation centric       :  0.151    |
|                                             |
| <NZ(obs)-NZ(twinned)>_acentric  : -0.072    |
| <NZ(obs)-NZ(twinned)>_centric   : -0.083    |
-----------------------------------------------


 L test for acentric data

 using difference vectors (dh,dk,dl) of the form: 
(2hp,2kp,2lp)
  where hp, kp, and lp are random signed integers such that 
  2 <= |dh| + |dk| + |dl| <= 8 

  Mean |L|   :0.379  (untwinned: 0.500; perfect twin: 0.375)
  Mean  L^2  :0.202  (untwinned: 0.333; perfect twin: 0.200)

  The distribution of |L| values indicates a twin fraction of
  0.42. Note that this estimate is not as reliable as obtained
  via a Britton plot or H-test if twin laws are available. 




$TABLE: NZ test:
$GRAPHS
:NZ test, acentric and centric data 
:A:1,2,3,4,5:
$$
z   Acentric_observed   Acentric_untwinned   Centric_observed   Centric_untwinned   $$ 
$$
0.000000   0.000000   0.000000   0.000000   0.000000
0.100000   0.012000   0.095200   0.096991   0.248100
0.200000   0.060267   0.181300   0.197941   0.345300
0.300000   0.130775   0.259200   0.285234   0.418700
0.400000   0.209331   0.329700   0.359462   0.473800
0.500000   0.291962   0.393500   0.430325   0.520500
0.600000   0.367518   0.451200   0.481394   0.561400
0.700000   0.439495   0.503400   0.531473   0.597200
0.800000   0.506052   0.550700   0.573040   0.628900
0.900000   0.563753   0.593400   0.614014   0.657200
1.000000   0.616510   0.632100   0.651623   0.683300
$$


$TABLE: L test,acentric data:
$GRAPHS
:L test, acentric data 
:A:1,2,3,4:
$$
|l|   Observed   Acentric_theory   Acentric_theory,_perfect_twin   $$ 
$$
0.000000   0.005542   0.000000   0.000000
0.020000   0.034519   0.020000   0.029996
0.040000   0.062297   0.040000   0.059968
0.060000   0.092313   0.060000   0.089892
0.080000   0.119606   0.080000   0.119744
0.100000   0.147637   0.100000   0.149500
0.120000   0.176337   0.120000   0.179136
0.140000   0.203630   0.140000   0.208628
0.160000   0.231892   0.160000   0.237952
0.180000   0.260777   0.180000   0.267084
0.200000   0.288462   0.200000   0.296000
0.220000   0.315593   0.220000   0.324676
0.240000   0.344247   0.240000   0.353088
0.260000   0.371886   0.260000   0.381212
0.280000   0.399640   0.280000   0.409024
0.300000   0.426424   0.300000   0.436500
0.320000   0.452077   0.320000   0.463616
0.340000   0.478376   0.340000   0.490348
0.360000   0.505391   0.360000   0.516672
0.380000   0.532037   0.380000   0.542564
0.400000   0.556374   0.400000   0.568000
0.420000   0.581496   0.420000   0.592956
0.440000   0.605994   0.440000   0.617408
0.460000   0.630631   0.460000   0.641332
0.480000   0.654298   0.480000   0.664704
0.500000   0.678519   0.500000   0.687500
0.520000   0.700316   0.520000   0.709696
0.540000   0.723222   0.540000   0.731268
0.560000   0.744095   0.560000   0.752192
0.580000   0.765568   0.580000   0.772444
0.600000   0.786950   0.600000   0.792000
0.620000   0.806461   0.620000   0.810836
0.640000   0.825533   0.640000   0.828928
0.660000   0.843843   0.660000   0.846252
0.680000   0.861668   0.680000   0.862784
0.700000   0.878270   0.700000   0.878500
0.720000   0.893694   0.720000   0.893376
0.740000   0.909211   0.740000   0.907388
0.760000   0.922949   0.760000   0.920512
0.780000   0.935810   0.780000   0.932724
0.800000   0.947401   0.800000   0.944000
0.820000   0.958761   0.820000   0.954316
0.840000   0.968367   0.840000   0.963648
0.860000   0.976241   0.860000   0.971972
0.880000   0.983468   0.880000   0.979264
0.900000   0.989194   0.900000   0.985500
0.920000   0.994089   0.920000   0.990656
0.940000   0.997044   0.940000   0.994708
0.960000   0.999030   0.960000   0.997632
0.980000   0.999908   0.980000   0.999404
$$

---------------------------------------------
 Analysing possible twin law :  h,l,-k
---------------------------------------------


Results of the H-test on acentric data: 

 (Only 50.0% of the strongest twin pairs were used)

mean |H| : 0.188   (0.50: untwinned; 0.0: 50% twinned)
mean H^2 : 0.055   (0.33: untwinned; 0.0: 50% twinned)
Estimation of twin fraction via mean |H|: 0.312
Estimation of twin fraction via cum. dist. of H: 0.306



Britton analyses

  Extrapolation performed on  0.33 < alpha < 0.495 
  Estimated twin fraction: 0.295
  Correlation: 0.9952

R vs R statistic:
  R_abs_twin = <|I1-I2|>/<|I1+I2|>
  Lebedev, Vagin, Murshudov. Acta Cryst. (2006). D62, 83-95

   R_abs_twin observed data   : 0.196

  R_sq_twin = <(I1-I2)^2>/<(I1+I2)^2>
   R_sq_twin observed data    : 0.048
  No calculated data available.
  R_twin for calculated data not determined.


Maximum Likelihood twin fraction determination
    Zwart, Read, Grosse-Kunstleve & Adams, to be published.


   The estimated twin fraction is equal to 0.217



$TABLE: Britton plot for twin law h,l,-k:
$GRAPHS
:percentage negatives 
:A:1,2,3:
$$
alpha   percentage_negatives   fit   $$ 
$$
0.000000   0.000000   0.000000
0.009901   0.000000   0.000000
0.019802   0.000000   0.000000
0.029703   0.000000   0.000000
0.039604   0.000000   0.000000
0.049505   0.000000   0.000000
0.059406   0.000000   0.000000
0.069307   0.000000   0.000000
0.079208   0.000000   0.000000
0.089109   0.000021   0.000000
0.099010   0.000062   0.000000
0.108911   0.000124   0.000000
0.118812   0.000145   0.000000
0.128713   0.000456   0.000000
0.138614   0.000642   0.000000
0.148515   0.000953   0.000000
0.158416   0.001409   0.000000
0.168317   0.002051   0.000000
0.178218   0.003024   0.000000
0.188119   0.004039   0.000000
0.198020   0.005407   0.000000
0.207921   0.007478   0.000000
0.217822   0.010067   0.000000
0.227723   0.013216   0.000000
0.237624   0.016717   0.000000
0.247525   0.021046   0.000000
0.257426   0.026038   0.000000
0.267327   0.032398   0.000000
0.277228   0.039710   0.000000
0.287129   0.048079   0.000000
0.297030   0.057255   0.004095
0.306931   0.067592   0.026207
0.316832   0.078612   0.048319
0.326733   0.091600   0.070431
0.336634   0.105106   0.092543
0.346535   0.119876   0.114655
0.356436   0.135909   0.136767
0.366337   0.154386   0.158879
0.376238   0.172864   0.180991
0.386139   0.192895   0.203103
0.396040   0.213402   0.225215
0.405941   0.235484   0.247327
0.415842   0.257939   0.269439
0.425743   0.282651   0.291551
0.435644   0.307364   0.313663
0.445545   0.333444   0.335775
0.455446   0.359420   0.357887
0.465347   0.385665   0.379999
0.475248   0.414417   0.402111
0.485149   0.442134   0.424223
$$


$TABLE: H test for possible twin law h,l,-k:
$GRAPHS
:H test for Acentric data 
:A:1,2,3:
$$
H   Observed_S(H)   Fitted_S(H)   $$ 
$$
0.000000   0.025645   0.000000
0.020000   0.087376   0.051465
0.040000   0.152422   0.102931
0.060000   0.213821   0.154396
0.080000   0.271906   0.205861
0.100000   0.328500   0.257326
0.120000   0.385591   0.308792
0.140000   0.438290   0.360257
0.160000   0.493060   0.411722
0.180000   0.543854   0.463188
0.200000   0.590338   0.514653
0.220000   0.637486   0.566118
0.240000   0.676679   0.617584
0.260000   0.715043   0.669049
0.280000   0.754071   0.720514
0.300000   0.787049   0.771979
0.320000   0.818867   0.823445
0.340000   0.845383   0.874910
0.360000   0.869164   0.926375
0.380000   0.890293   0.977841
0.400000   0.909434   1.000000
0.420000   0.925343   1.000000
0.440000   0.940506   1.000000
0.460000   0.954758   1.000000
0.480000   0.965116   1.000000
0.500000   0.973816   1.000000
0.520000   0.980114   1.000000
0.540000   0.984671   1.000000
0.560000   0.988980   1.000000
0.580000   0.991880   1.000000
0.600000   0.994283   1.000000
0.620000   0.996520   1.000000
0.640000   0.997846   1.000000
0.660000   0.999006   1.000000
0.680000   0.999337   1.000000
0.700000   0.999669   1.000000
0.720000   0.999751   1.000000
0.740000   0.999834   1.000000
0.760000   1.000000   1.000000
0.780000   1.000000   1.000000
0.800000   1.000000   1.000000
0.820000   1.000000   1.000000
0.840000   1.000000   1.000000
0.860000   1.000000   1.000000
0.880000   1.000000   1.000000
0.900000   1.000000   1.000000
0.920000   1.000000   1.000000
0.940000   1.000000   1.000000
0.960000   1.000000   1.000000
0.980000   1.000000   1.000000
$$


$TABLE: Likelihood based twin fraction estimation for possible twin law h,l,-k:
$GRAPHS
:Likelihood based twin fraction estimate 
:A:1,2:
$$
alpha   NLL_(acentric_data)   $$ 
$$
0.021739   94290.619955
0.043478   92061.119460
0.065217   89729.701049
0.086957   87295.044593
0.108696   84750.106014
0.130435   82093.505603
0.152174   79364.519645
0.173913   76679.402804
0.195652   74441.062750
0.217391   73581.541683
0.239130   75747.295710
0.260870   83834.920975
0.282609   101670.547343
0.304348   136155.052489
0.326087   186043.191730
0.347826   262027.896375
0.369565   371154.644445
0.391304   508267.321122
0.413043   686763.985029
0.434783   902737.843927
0.456522   1153711.719831
0.478261   1437161.156336
$$


Exploring higher metric symmetry

The point group of data as dictated by the space group is P 2 2 2
  the point group in the niggli setting is P 2 2 2
The point group of the lattice is P 4 2 2
A summary of R values for various possible point groups follow.

----------------------------------------------------------------------------------
| Point group | mean R_used | max R_used | mean R_unused | min R_unused | choice |
----------------------------------------------------------------------------------
| P 4 2 2     | 0.196       | 0.196      | None          | None         |        |
| P 2 2 2     | None        | None       | 0.196         | 0.196        | <---   |
----------------------------------------------------------------------------------

R_used: mean and maximum R value for symmetry operators *used* in this point group
R_unused: mean and minimum R value for symmetry operators *not used* in this point group
 The likely point group of the data is:  P 2 2 2

Possible space groups in this point groups are:
   Unit cell: (73.868, 73.999, 173.026, 90, 90, 90)
   Space group: P 21 21 21 (No. 19)

Note that this analysis does not take into account the effects of twinning.
If the data are (almost) perfectly twinned, the symmetry will appear to be
higher than it actually is.





-------------------------------------------------------------------------------
Twinning and intensity statistics summary (acentric data):

Statistics independent of twin laws
  - <I^2>/<I>^2 : 1.606
  - <F>^2/<F^2> : 0.872
  - <|E^2-1|>   : 0.577
  - 
, <L^2>: 0.379, 0.202
       Multivariate Z score L-test: 10.770 
       The multivariate Z score is a quality measure of the given
       spread in intensities. Good to reasonable data are expected
       to have a Z score lower than 3.5. 
       Large values can indicate twinning, but small values do not
       necessarily exclude it. 


Statistics depending on twin laws
-----------------------------------------------------------------
| Operator | type | R obs. | Britton alpha | H alpha | ML alpha |
-----------------------------------------------------------------
| h,l,-k   |  PM  | 0.196  | 0.295         | 0.306   | 0.217    |
-----------------------------------------------------------------

Patterson analyses
  - Largest peak height   : 4.385
   (corresponding p value : 0.98252)


The largest off-origin peak in the Patterson function is 4.38% of the 
height of the origin peak. No significant pseudotranslation is detected.

The results of the L-test indicate that the intensity statistics
are significantly different than is expected from good to reasonable,
untwinned data.
As there are twin laws possible given the crystal symmetry, twinning could
be the reason for the departure of the intensity statistics from normality.
It might be worthwhile carrying out refinement with a twin specific target function.

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