#############################################################
##                     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 2007-11-30 Time 22:47:57 PST -0800 (1196491677.26 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 = "1yfr.mtz"
    obs_labels = None
    calc_labels = None
    unit_cell = 173.602005 73.9260025 73.97599792 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: 1yfr.mtz:FOBS_X,SIGFOBS_X
Observation type: xray.amplitude
Type of data: double, size=49362
Type of sigmas: double, size=49362
Number of Miller indices: 49362
Anomalous flag: False
Unit cell: (173.602, 73.926, 73.976, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 4514
Resolution range: 33.3963 2.15004
Completeness in resolution range: 0.938423
Completeness with d_max=infinity: 0.938067

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

Number of residues unknown, assuming 50% solvent content

----------------------------------------------------------------
|              Best guess :  868  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 |
----------------------------------------------------------------------------------------
| 33.40 - 5.30 | 88.3%     | 88.3%     | 88.3%     | 88.3%     | 88.3%     | 88.0%     |
|  5.30 - 4.21 | 88.4%     | 88.4%     | 88.4%     | 88.4%     | 88.4%     | 88.2%     |
|  4.21 - 3.68 | 92.5%     | 92.5%     | 92.4%     | 92.3%     | 91.9%     | 91.0%     |
|  3.68 - 3.34 | 94.5%     | 94.5%     | 94.3%     | 94.1%     | 93.5%     | 91.1%     |
|  3.34 - 3.10 | 99.0%     | 99.0%     | 98.9%     | 98.5%     | 96.8%     | 92.0%     |
|  3.10 - 2.92 | 98.8%     | 98.7%     | 98.5%     | 97.8%     | 93.2%     | 84.2%     |
|  2.92 - 2.77 | 98.8%     | 98.4%     | 98.0%     | 96.4%     | 88.1%     | 74.8%     |
|  2.77 - 2.65 | 98.6%     | 98.0%     | 97.1%     | 94.0%     | 78.9%     | 60.2%     |
|  2.65 - 2.55 | 98.5%     | 97.7%     | 96.4%     | 91.4%     | 70.3%     | 48.1%     |
|  2.55 - 2.46 | 98.0%     | 96.6%     | 93.7%     | 84.9%     | 56.6%     | 35.7%     |
|  2.46 - 2.38 | 98.1%     | 96.4%     | 93.1%     | 82.0%     | 50.8%     | 28.2%     |
|  2.38 - 2.32 | 97.9%     | 94.3%     | 89.1%     | 74.3%     | 40.5%     | 21.1%     |
|  2.32 - 2.26 | 74.6%     | 66.0%     | 56.4%     | 41.8%     | 17.5%     | 7.2%      |
|  2.26 - 2.20 | 79.2%     | 66.2%     | 56.0%     | 46.1%     | 31.2%     | 20.2%     |
----------------------------------------------------------------------------------------

  The completeness of data for which I/sig(I)>3.00, exceeds  85% for
  for resolution ranges lower than 2.32A.
  The data are cut at this resolution for the potential twin tests 
  and intensity statistics.
ML estimate of overall B_cart value of 1yfr.mtz:FOBS_X,SIGFOBS_X:
30.53,  0.00,  0.00
       32.70,  0.00
              33.05
Equivalent representation as U_cif: 
 0.39, -0.00, -0.00
        0.41,  0.00
               0.42

Eigen analyses of B-cart:
                 Value   Vector
Eigenvector 1 :  33.048  ( 0.00,  0.00,  1.00)
Eigenvector 2 :  32.696  ( 0.00,  1.00, -0.00)
Eigenvector 3 :  30.526  ( 1.00, -0.00, -0.00)

ML estimate of  -log of scale factor of 1yfr.mtz:FOBS_X,SIGFOBS_X:
 0.32


Low resolution completeness analyses 

 The following table shows the completeness
 of the data to 5 Angstrom.
unused:         - 33.3970 [  0/20 ] 0.000
bin  1: 33.3970 - 10.6666 [269/488] 0.551
bin  2: 10.6666 -  8.5125 [339/456] 0.743
bin  3:  8.5125 -  7.4501 [415/436] 0.952
bin  4:  7.4501 -  6.7752 [439/450] 0.976
bin  5:  6.7752 -  6.2930 [442/443] 0.998
bin  6:  6.2930 -  5.9241 [437/438] 0.998
bin  7:  5.9241 -  5.6289 [395/430] 0.919
bin  8:  5.6289 -  5.3849 [406/435] 0.933
bin  9:  5.3849 -  5.1784 [413/429] 0.963
bin 10:  5.1784 -  5.0003 [394/422] 0.934
unused:  5.0003 -         [  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> |
------------------------------------------------
|    7.448  |   6.10  |   0.96 |     1.519     |
|    6.738  |   6.16  |   0.99 |     1.444     |
|    6.199  |   5.04  |   1.00 |     1.331     |
|    5.771  |   5.02  |   0.91 |     1.343     |
|    4.302  |   4.73  |   0.86 |     0.802     |
|    4.015  |   7.62  |   0.93 |     0.741     |
|    3.892  |   4.89  |   0.93 |     0.827     |
|    3.779  |   6.10  |   0.97 |     0.793     |
|    3.675  |   6.26  |   0.77 |     0.775     |
|    3.580  |   5.67  |   0.97 |     0.809     |
|    3.492  |   7.06  |   0.98 |     0.774     |
|    3.409  |   5.72  |   0.99 |     0.814     |
|    3.333  |   7.56  |   0.99 |     0.775     |
|    3.261  |   7.19  |   0.99 |     0.784     |
|    3.194  |   6.82  |   0.99 |     0.794     |
|    3.131  |   6.24  |   0.99 |     0.808     |
|    3.071  |   6.01  |   0.99 |     0.814     |
|    2.961  |   5.05  |   0.99 |     0.845     |
|    2.773  |   5.30  |   0.99 |     0.846     |
|    2.270  |  10.96  |   0.44 |     0.659     |
|    2.247  |  21.08  |   0.91 |     2.567     |
|    2.225  |  12.65  |   0.62 |     0.667     |
------------------------------------------------

 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      : 3.59
      ( rms deviation   : 1.76 )
  mean bin completeness : 0.96
     ( rms deviation   : 0.06 )

 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  |   4.89  |   0.93 |     1.000     |
|    3.669  |   5.67  |   0.97 |     0.750     |
|    3.441  |   5.72  |   0.99 |     0.530     |
|    2.671  |   3.61  |   0.98 |     0.170     |
|    2.249  |  21.08  |   0.91 |     0.390     |
------------------------------------------------

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

 At 2.25 A the z-score is more than 4.00 times the standard
 deviation of all z-scores, while at the same time, 
 the occupancy does not go down.

 As there was only 1 ice-ring related warning, it is not 
 whether or not ice ring related features are really present.







$TABLE: Intensity plots:
$GRAPHS
:Intensity plots 
:A:1,2,3,4:
$$
1/resol^2   <I>_smooth_approximation   <I>_via_binning   <I>_expected   $$ 
$$
0.010027   440626.089461   418083.095792   356388.419914
0.014027   362747.283307   386301.616867   280417.876426
0.018027   292448.186563   313005.672355   205997.784552
0.022027   257962.177743   255156.077121   176681.087796
0.026027   253327.317450   235125.947849   176698.239075
0.030027   269846.134675   261194.944444   194556.138999
0.034027   299807.522085   296811.749953   236453.289289
0.038027   335200.574708   371433.333168   303008.923250
0.042027   367759.397509   371153.467072   378251.004731
0.046027   390796.202321   370812.495004   439923.240029
0.050027   401157.479432   400056.152302   474382.477148
0.054027   399622.496161   386874.099386   482323.243357
0.058027   389582.149456   393688.903346   474180.295175
0.062027   375114.937411   342209.878964   461614.465769
0.066027   359558.688588   373165.889510   451397.095054
0.070027   344926.849250   352328.885288   444107.179557
0.074027   331951.565587   338176.413185   436471.700764
0.078027   320417.255724   343522.641297   424760.324036
0.082027   309566.655486   315186.135308   407156.523914
0.086027   298487.694798   312745.406746   384350.221878
0.090027   286442.141925   278142.185232   358733.872775
0.094027   273096.822493   261197.361465   333079.651538
0.098027   258616.024511   245817.657002   309473.647669
0.102027   243601.315774   233364.757239   288876.722192
0.106027   228915.169319   220912.463659   271272.403960
0.110027   215463.214376   224639.628767   256126.837346
0.114027   204009.502734   205283.690426   242855.752033
0.118027   195063.859488   205908.332077   231102.461409
0.122027   188837.453580   199862.694996   220781.763725
0.126027   185237.627150   195156.712301   211960.213772
0.130027   183874.096925   173170.557560   204689.152891
0.134027   184069.618069   180037.295188   198888.733921
0.138027   184896.425163   175551.997229   194327.765140
0.142027   185278.972501   169441.979811   190688.336056
0.146027   184194.222133   172958.698938   187668.949295
0.150027   180950.835441   170769.059995   185073.215784
0.154027   175456.387182   170376.406250   182847.796434
0.158027   168344.670609   162104.955718   181060.678996
0.162027   160888.354225   157052.533746   179835.968443
0.166027   154747.464961   165845.797922   179275.299191
0.170027   151701.850799   170996.422467   179396.111787
0.174027   153495.634979   169422.678869   180106.243807
0.178027   161782.089645   171689.400805   181218.579295
0.182027   177947.784272   172586.276948   182495.261751
0.186027   202351.886058   168949.773803   183702.742837
0.190027   232417.775282   163103.231106   184658.339589
0.194027   259865.356650   122117.531002   185254.822300
0.198027   270393.523956   476008.777439   185458.819146
0.202027   251810.292341   123635.528067   185287.944087
0.206027   208620.727246   164938.645314   184777.657875
0.210027   165283.283131   178869.641003   183950.523592
0.214027   156226.436380   180273.080020   182797.898867
0.216326   194151.632383   167126.362141   181973.252652
$$


$TABLE: Z scores and completeness:
$GRAPHS
:Data sanity and completeness check 
:A:1,2,3:
$$
1/resol^2   Z_score   Completeness   $$ 
$$
0.010027   1.607674   0.716374
0.014027   4.097781   0.865337
0.018027   6.095005   0.964758
0.022027   6.160474   0.993852
0.026027   5.039844   0.998117
0.030027   5.022102   0.910555
0.034027   4.218140   0.963087
0.038027   3.891718   0.941270
0.042027   0.375439   0.917169
0.046027   3.378502   0.879536
0.050027   3.386210   0.836182
0.054027   4.725461   0.856760
0.058027   4.321666   0.894057
0.062027   7.615728   0.929560
0.066027   4.894057   0.927096
0.070027   6.095910   0.973301
0.074027   6.262594   0.773099
0.078027   5.665300   0.971910
0.082027   7.055676   0.980154
0.086027   5.717199   0.985327
0.090027   7.555593   0.988798
0.094027   7.191784   0.993697
0.098027   6.817832   0.988810
0.102027   6.243221   0.990955
0.106027   6.014744   0.988383
0.110027   3.783370   0.989247
0.114027   5.045413   0.990593
0.118027   3.506170   0.988785
0.122027   3.089407   0.988981
0.126027   2.609786   0.989371
0.130027   5.304940   0.987049
0.134027   3.151600   0.988095
0.138027   3.121648   0.986026
0.142027   3.607678   0.983635
0.146027   2.494433   0.985798
0.150027   2.476000   0.985726
0.154027   2.247866   0.986422
0.158027   3.591541   0.984553
0.162027   4.438433   0.984206
0.166027   2.593713   0.983982
0.170027   1.558677   0.984508
0.174027   1.926804   0.982128
0.178027   1.722067   0.983459
0.182027   1.753172   0.984018
0.186027   2.649180   0.981982
0.190027   4.034115   0.981845
0.194027   10.962294   0.441155
0.198027   21.075347   0.907760
0.202027   12.650269   0.623521
0.206027   3.820206   0.972774
0.210027   0.928163   0.981962
0.214027   0.466249   0.977657
0.216326   0.859989   1.000000
$$


$TABLE: <I/sigma_I>:
$GRAPHS
:Signal to noise 
:N:1,2:
$$
1/resol^2   <I/sigma_I>;_Signal_to_noise   $$ 
$$
0.002897   92.655566
0.006897   63.624099
0.010897   58.522439
0.014897   60.378388
0.018897   60.268942
0.022897   59.650852
0.026897   59.285651
0.030897   56.804599
0.034897   53.177696
0.038897   55.347895
0.042897   53.596119
0.046897   52.385879
0.050897   53.144496
0.054897   50.276084
0.058897   48.865913
0.062897   46.562881
0.066897   45.631336
0.070897   44.310199
0.074897   36.115969
0.078897   43.311799
0.082897   40.149553
0.086897   40.661713
0.090897   37.287448
0.094897   36.468582
0.098897   33.976336
0.102897   32.921978
0.106897   31.147433
0.110897   30.011856
0.114897   27.374126
0.118897   27.315027
0.122897   26.035211
0.126897   23.605116
0.130897   22.149529
0.134897   20.352664
0.138897   19.617284
0.142897   18.045509
0.146897   17.219166
0.150897   16.535068
0.154897   15.672565
0.158897   13.930079
0.162897   13.186206
0.166897   12.733653
0.170897   12.608645
0.174897   11.680442
0.178897   10.641116
0.182897   10.279306
0.186897   9.210283
0.190897   7.851122
0.194897   4.533893
0.198897   14.214307
0.202897   4.230921
0.206897   6.559340
0.210897   6.661794
0.214897   6.248714
$$

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



Using data between 10.00 to 2.32 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 | 0.036        | 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  : 3827
Number of acentrics : 36383

 Largest Patterson peak with length larger than 15 Angstrom 

 Frac. coord.        :   0.023   -0.497    0.000
 Distance to origin  :  36.942
 Height (origin=100) :   3.519
 p_value(height)     :   9.999e-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  9.999e-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    :1.504   (untwinned: 2.000; perfect twin 1.500)
   <F>^2/<F^2>    :0.889   (untwinned: 0.785; perfect twin 0.885)
   <|E^2 - 1|>    :0.538   (untwinned: 0.736; perfect twin 0.541)


Centric reflections 
   <I^2>/<I>^2    :1.984   (untwinned: 3.000; perfect twin 2.000)
   <F>^2/<F^2>    :0.807   (untwinned: 0.637; perfect twin 0.785)
   <|E^2 - 1|>    :0.699   (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 |   0.006 |    0.095 |  0.055 |   0.248 |
| 0.2 |   0.040 |    0.181 |  0.144 |   0.345 |
| 0.3 |   0.102 |    0.259 |  0.234 |   0.419 |
| 0.4 |   0.180 |    0.330 |  0.330 |   0.474 |
| 0.5 |   0.260 |    0.394 |  0.402 |   0.520 |
| 0.6 |   0.340 |    0.451 |  0.471 |   0.561 |
| 0.7 |   0.416 |    0.503 |  0.530 |   0.597 |
| 0.8 |   0.486 |    0.551 |  0.576 |   0.629 |
| 0.9 |   0.549 |    0.593 |  0.622 |   0.657 |
| 1.0 |   0.605 |    0.632 |  0.664 |   0.683 |
-----------------------------------------------
| Maximum deviation acentric      :  0.157    |
| Maximum deviation centric       :  0.202    |
|                                             |
| <NZ(obs)-NZ(twinned)>_acentric  : -0.091    |
| <NZ(obs)-NZ(twinned)>_centric   : -0.101    |
-----------------------------------------------


 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|   :0.353  (untwinned: 0.500; perfect twin: 0.375)
  Mean  L^2  :0.178  (untwinned: 0.333; perfect twin: 0.200)

  The distribution of |L| values indicates a twin fraction of
  0.50. 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:
$$
z   Acentric_observed   Acentric_untwinned   Centric_observed   Centric_untwinned   $$ 
$$
0.000000   0.000000   0.000000   0.000000   0.000000
0.100000   0.006212   0.095200   0.054873   0.248100
0.200000   0.040156   0.181300   0.143716   0.345300
0.300000   0.102136   0.259200   0.233865   0.418700
0.400000   0.179864   0.329700   0.329501   0.473800
0.500000   0.260067   0.393500   0.401620   0.520500
0.600000   0.340406   0.451200   0.471388   0.561400
0.700000   0.416321   0.503400   0.529658   0.597200
0.800000   0.486216   0.550700   0.575908   0.628900
0.900000   0.549487   0.593400   0.622420   0.657200
1.000000   0.605365   0.632100   0.663967   0.683300
$$


$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   0.006218   0.000000   0.000000
0.020000   0.038199   0.020000   0.029996
0.040000   0.069351   0.040000   0.059968
0.060000   0.100026   0.060000   0.089892
0.080000   0.130508   0.080000   0.119744
0.100000   0.162745   0.100000   0.149500
0.120000   0.192941   0.120000   0.179136
0.140000   0.224571   0.140000   0.208628
0.160000   0.254990   0.160000   0.237952
0.180000   0.285473   0.180000   0.267084
0.200000   0.315190   0.200000   0.296000
0.220000   0.345004   0.220000   0.324676
0.240000   0.375391   0.240000   0.353088
0.260000   0.403865   0.260000   0.381212
0.280000   0.432338   0.280000   0.409024
0.300000   0.459983   0.300000   0.436500
0.320000   0.488266   0.320000   0.463616
0.340000   0.516166   0.340000   0.490348
0.360000   0.543492   0.360000   0.516672
0.380000   0.568427   0.380000   0.542564
0.400000   0.595147   0.400000   0.568000
0.420000   0.621038   0.420000   0.592956
0.440000   0.648173   0.440000   0.617408
0.460000   0.673044   0.460000   0.641332
0.480000   0.697022   0.480000   0.664704
0.500000   0.721829   0.500000   0.687500
0.520000   0.744213   0.520000   0.709696
0.540000   0.765608   0.540000   0.731268
0.560000   0.786461   0.560000   0.752192
0.580000   0.806804   0.580000   0.772444
0.600000   0.825968   0.600000   0.792000
0.620000   0.844047   0.620000   0.810836
0.640000   0.861744   0.640000   0.828928
0.660000   0.878611   0.660000   0.846252
0.680000   0.894171   0.680000   0.862784
0.700000   0.909285   0.700000   0.878500
0.720000   0.922039   0.720000   0.893376
0.740000   0.935400   0.740000   0.907388
0.760000   0.947452   0.760000   0.920512
0.780000   0.957720   0.780000   0.932724
0.800000   0.966648   0.800000   0.944000
0.820000   0.974109   0.820000   0.954316
0.840000   0.980582   0.840000   0.963648
0.860000   0.986608   0.860000   0.971972
0.880000   0.991455   0.880000   0.979264
0.900000   0.995568   0.900000   0.985500
0.920000   0.997864   0.920000   0.990656
0.940000   0.998884   0.940000   0.994708
0.960000   0.999522   0.960000   0.997632
0.980000   0.999872   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| : 0.196   (0.50: untwinned; 0.0: 50% twinned)
mean H^2 : 0.061   (0.33: untwinned; 0.0: 50% twinned)
Estimation of twin fraction via mean |H|: 0.304
Estimation of twin fraction via cum. dist. of H: 0.296



Britton analyses

  Extrapolation performed on  0.33 < alpha < 0.495 
  Estimated twin fraction: 0.284
  Correlation: 0.9957

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   : 0.210

  R_sq_twin = <(I1-I2)^2>/<(I1+I2)^2>
   R_sq_twin observed data    : 0.055
  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 0.158



$TABLE: Britton plot for twin law h,l,-k:
$GRAPHS
:percentage negatives 
:A:1,2,3:
$$
alpha   percentage_negatives   fit   $$ 
$$
0.000000   0.000000   0.000000
0.009901   0.000000   0.000000
0.019802   0.000000   0.000000
0.029703   0.000000   0.000000
0.039604   0.000000   0.000000
0.049505   0.000028   0.000000
0.059406   0.000028   0.000000
0.069307   0.000083   0.000000
0.079208   0.000138   0.000000
0.089109   0.000304   0.000000
0.099010   0.000332   0.000000
0.108911   0.000636   0.000000
0.118812   0.001023   0.000000
0.128713   0.001714   0.000000
0.138614   0.002378   0.000000
0.148515   0.003290   0.000000
0.158416   0.004341   0.000000
0.168317   0.005890   0.000000
0.178218   0.008019   0.000000
0.188119   0.009899   0.000000
0.198020   0.012249   0.000000
0.207921   0.015429   0.000000
0.217822   0.018637   0.000000
0.227723   0.022397   0.000000
0.237624   0.027845   0.000000
0.247525   0.033513   0.000000
0.257426   0.039596   0.000000
0.267327   0.047007   0.000000
0.277228   0.054749   0.000000
0.287129   0.063819   0.006485
0.297030   0.074741   0.027676
0.306931   0.086050   0.048866
0.316832   0.097829   0.070057
0.326733   0.110300   0.091247
0.336634   0.123213   0.112438
0.346535   0.138532   0.133629
0.356436   0.154210   0.154819
0.366337   0.172377   0.176010
0.376238   0.189963   0.197200
0.386139   0.209097   0.218391
0.396040   0.228923   0.239582
0.405941   0.249412   0.260772
0.415842   0.272556   0.281963
0.425743   0.294788   0.303153
0.435644   0.318153   0.324344
0.445545   0.343149   0.345535
0.455446   0.367925   0.366725
0.465347   0.394636   0.387916
0.475248   0.420683   0.409106
0.485149   0.445209   0.430297
$$


$TABLE: H test for possible twin law h,l,-k:
$GRAPHS
:H test for Acentric data 
:A:1,2,3:
$$
H   Observed_S(H)   Fitted_S(H)   $$ 
$$
0.000000   0.030196   0.000000
0.020000   0.092799   0.048949
0.040000   0.148877   0.097897
0.060000   0.205398   0.146846
0.080000   0.263577   0.195795
0.100000   0.323526   0.244743
0.120000   0.380821   0.293692
0.140000   0.432806   0.342641
0.160000   0.483132   0.391589
0.180000   0.530140   0.440538
0.200000   0.577812   0.489487
0.220000   0.621281   0.538435
0.240000   0.661099   0.587384
0.260000   0.698706   0.636333
0.280000   0.734543   0.685281
0.300000   0.768167   0.734230
0.320000   0.798474   0.783178
0.340000   0.824688   0.832127
0.360000   0.847030   0.881076
0.380000   0.868267   0.930024
0.400000   0.888287   0.978973
0.420000   0.906205   1.000000
0.440000   0.923017   1.000000
0.460000   0.937175   1.000000
0.480000   0.947351   1.000000
0.500000   0.956863   1.000000
0.520000   0.966044   1.000000
0.540000   0.972901   1.000000
0.560000   0.978653   1.000000
0.580000   0.983188   1.000000
0.600000   0.987612   1.000000
0.620000   0.990598   1.000000
0.640000   0.992700   1.000000
0.660000   0.995133   1.000000
0.680000   0.996682   1.000000
0.700000   0.997567   1.000000
0.720000   0.998451   1.000000
0.740000   0.998783   1.000000
0.760000   0.999447   1.000000
0.780000   0.999668   1.000000
0.800000   0.999668   1.000000
0.820000   0.999668   1.000000
0.840000   0.999889   1.000000
0.860000   1.000000   1.000000
0.880000   1.000000   1.000000
0.900000   1.000000   1.000000
0.920000   1.000000   1.000000
0.940000   1.000000   1.000000
0.960000   1.000000   1.000000
0.980000   1.000000   1.000000
$$


$TABLE: Likelihood based twin fraction estimation for possible twin law h,l,-k:
$GRAPHS
:Likelihood based twin fraction estimate 
:A:1,2:
$$
alpha   NLL_(acentric_data)   $$ 
$$
0.021739   70479.425506
0.043478   68811.573586
0.065217   67177.113270
0.086957   65430.731088
0.108696   63744.354810
0.130435   62368.396009
0.152174   61902.500561
0.173913   62233.180093
0.195652   63762.962923
0.217391   69078.413904
0.239130   79506.717873
0.260870   97289.094061
0.282609   124530.815926
0.304348   162284.760671
0.326087   217777.627715
0.347826   294336.638561
0.369565   388571.528915
0.391304   507624.692599
0.413043   649792.234628
0.434783   822578.840614
0.456522   1016345.860859
0.478261   1230333.764844
$$


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     | 0.210       | 0.210      | None          | None         |        |
| P 2 2 2     | None        | None       | 0.210         | 0.210        | <---   |
----------------------------------------------------------------------------------

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: (73.926, 73.976, 173.602, 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 : 1.504
  - <F>^2/<F^2> : 0.889
  - <|E^2-1|>   : 0.538
  - 
, <L^2>: 0.353, 0.178
       Multivariate Z score L-test: 14.834 
       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  | 0.210  | 0.284         | 0.296   | 0.158    |
-----------------------------------------------------------------

Patterson analyses
  - Largest peak height   : 3.519
   (corresponding p value : 0.99989)


The largest off-origin peak in the Patterson function is 3.52% 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.

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