#############################################################
##                      mmtbx.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 : mmtbx.xtriage  <logfile> to give it a try!

Date 2006-11-22 Time 19:33:33 PST -0800


##-------------------------------------------##
## 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 = "I432.mtz"
    obs_labels = None
    calc_labels = None
    unit_cell = 76.85500336 76.85500336 76.85500336 90 90 90
    space_group = "I 4 3 2"
    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: I432.mtz:FP,SIGFP
Observation type: xray.amplitude
Type of data: double, size=5100
Type of sigmas: double, size=5100
Number of Miller indices: 5100
Anomalous flag: False
Unit cell: (76.855, 76.855, 76.855, 90, 90, 90)
Space group: I 4 3 2 (No. 211)
Systematic absences: 0
Centric reflections: 1015
Resolution range: 38.4275 1.61737
Completeness in resolution range: 0.97254
Completeness with d_max=infinity: 0.972355

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

Number of residues unknown, assuming 50% solvent content

----------------------------------------------------------------
|              Best guess :   35  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 |
----------------------------------------------------------------------------------------
| 38.44 - 3.99 | 99.5%     | 99.5%     | 99.5%     | 98.0%     | 94.3%     | 91.1%     |
|  3.99 - 3.17 | 99.7%     | 98.9%     | 98.4%     | 97.0%     | 94.5%     | 91.5%     |
|  3.17 - 2.77 | 99.7%     | 99.4%     | 98.9%     | 97.7%     | 96.1%     | 92.7%     |
|  2.77 - 2.51 | 97.8%     | 96.9%     | 96.1%     | 95.8%     | 89.7%     | 83.0%     |
|  2.51 - 2.33 | 98.3%     | 97.4%     | 97.1%     | 95.4%     | 90.7%     | 84.9%     |
|  2.33 - 2.20 | 98.3%     | 95.9%     | 94.2%     | 92.7%     | 86.3%     | 76.7%     |
|  2.20 - 2.09 | 96.6%     | 93.4%     | 92.2%     | 88.8%     | 77.9%     | 68.4%     |
|  2.09 - 1.99 | 97.4%     | 94.5%     | 92.2%     | 86.7%     | 75.1%     | 64.9%     |
|  1.99 - 1.92 | 94.8%     | 89.0%     | 83.8%     | 77.7%     | 61.8%     | 47.4%     |
|  1.92 - 1.85 | 94.0%     | 89.3%     | 85.1%     | 75.8%     | 57.9%     | 47.2%     |
|  1.85 - 1.79 | 89.5%     | 85.1%     | 77.0%     | 67.3%     | 45.8%     | 27.7%     |
|  1.79 - 1.74 | 90.9%     | 83.0%     | 76.4%     | 61.5%     | 38.8%     | 23.9%     |
|  1.74 - 1.70 | 91.4%     | 82.5%     | 77.5%     | 61.2%     | 35.2%     | 22.2%     |
|  1.70 - 1.65 | 83.8%     | 71.0%     | 60.0%     | 46.4%     | 23.8%     | 15.9%     |
----------------------------------------------------------------------------------------

  The completeness of data for which I/sig(I)>3.00, exceeds  85% for
  for resolution ranges lower than 1.85A.
  The data is cut at this resolution for the potential twin tests 
  and intensity statistics.
ML estimate of overall B_cart value of I432.mtz:FP,SIGFP:
25.45,  0.00,  0.00
       25.45,  0.00
              25.45
Equivalent representation as U_cif: 
 0.32, -0.00, -0.00
        0.32,  0.00
               0.32

ML estimate of  -log of scale factor of I432.mtz:FP,SIGFP:
-1.06


Low resolution completeness analyses 

 The following table shows the completeness
 of the data to 5 Angstrom.
unused:         - 38.4286 [ 0/1 ] 0.000
bin  1: 38.4286 - 10.7079 [28/30] 0.933
bin  2: 10.7079 -  8.5297 [23/23] 1.000
bin  3:  8.5297 -  7.4605 [24/24] 1.000
bin  4:  7.4605 -  6.7824 [20/20] 1.000
bin  5:  6.7824 -  6.2985 [22/22] 1.000
bin  6:  6.2985 -  5.9286 [21/21] 1.000
bin  7:  5.9286 -  5.6327 [21/21] 1.000
bin  8:  5.6327 -  5.3881 [19/19] 1.000
bin  9:  5.3881 -  5.1812 [20/20] 1.000
bin 10:  5.1812 -  5.0028 [22/22] 1.000
unused:  5.0028 -         [ 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> |
------------------------------------------------
|    2.547  |   6.38  |   1.00 |     0.545     |
|    2.515  |   6.64  |   0.98 |     0.490     |
|    2.396  |   4.69  |   1.00 |     0.606     |
|    2.343  |   6.53  |   1.00 |     0.536     |
|    2.318  |   7.65  |   1.00 |     0.485     |
|    2.293  |   5.24  |   1.00 |     0.597     |
|    2.270  |   7.75  |   0.95 |     0.480     |
|    2.247  |   4.93  |   0.98 |     0.595     |
|    2.224  |   9.75  |   1.00 |     0.421     |
|    2.203  |   4.75  |   0.98 |     0.626     |
|    2.182  |   6.86  |   1.00 |     0.521     |
|    2.161  |  10.89  |   0.97 |     0.407     |
|    2.141  |   4.60  |   0.98 |     0.631     |
|    2.122  |   7.24  |   0.98 |     0.512     |
|    2.103  |   7.31  |   0.98 |     0.490     |
|    2.085  |  10.09  |   1.00 |     0.449     |
|    2.067  |   5.70  |   0.98 |     0.575     |
|    1.968  |   8.81  |   0.97 |     0.458     |
|    1.953  |   5.95  |   0.97 |     0.581     |
|    1.938  |   6.95  |   0.98 |     0.517     |
------------------------------------------------

 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
 - satelite (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 is 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      : 3.07
      ( rms deviation   : 2.26 )
  mean bin completeness : 0.98
     ( rms deviation   : 0.05 )

 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  |   1.73  |   1.00 |     1.000     |
|    3.669  |   0.09  |   1.00 |     0.750     |
|    3.441  |   0.68  |   1.00 |     0.530     |
|    2.671  |   3.70  |   0.98 |     0.170     |
|    2.249  |   4.93  |   0.98 |     0.390     |
|    2.072  |   5.70  |   0.98 |     0.300     |
|    1.948  |   6.95  |   0.98 |     0.040     |
|    1.918  |   2.88  |   0.95 |     0.180     |
|    1.883  |   0.71  |   0.97 |     0.030     |
|    1.721  |   2.07  |   0.98 |     0.020     |
------------------------------------------------

 Abnormalities in mean intensity or completeness at
 resolution ranges with a relative ice ring intensity
 lower then 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:
$$
1/resol^2   <I>_smooth_approximation   <I>_via_binning   <I>_expected   $$ 
$$
0.010126   8.273577   76096.960027   171933.141500
0.014126   8.271010   79121.654398   134606.155683
0.018126   8.297645   153414.739587   99059.183119
0.022126   8.360144   68248.693261   85365.545486
0.026126   8.447329   55650.044799   85607.020861
0.030126   8.553172   90888.713982   94486.771850
0.034126   8.672478   148739.574797   115085.406624
0.038126   8.796241   168530.761475   147516.560220
0.042126   8.912178   175076.590647   183886.779333
0.046126   9.008479   182879.546696   213452.849382
0.050126   9.077674   257542.902347   229776.405234
0.054126   9.118653   246766.579264   233353.115241
0.058126   9.136343   275142.798305   229296.953311
0.062126   9.139604   170018.067906   223218.284070
0.066126   9.138311   168980.469615   218317.206794
0.070126   9.140599   299574.459680   214809.044392
0.074126   9.150939   242033.286885   211085.133866
0.078126   9.169361   202407.895024   205352.963846
0.082126   9.191774   267703.818658   196763.762407
0.086126   9.211135   208035.765943   185678.525255
0.090126   9.219069   229059.338693   173267.339837
0.094126   9.207564   295467.060293   160868.503813
0.098126   9.170428   339619.653382   149479.101953
0.102126   9.104286   171453.768760   139550.494972
0.106126   9.009039   212607.137821   131065.499538
0.110126   8.887788   186013.636632   123762.698028
0.114126   8.746318   130607.058946   117360.968902
0.118126   8.592285   134093.610900   111691.161119
0.122126   8.434237   103246.631502   106714.789297
0.126126   8.280641   78739.195075   102464.831334
0.130126   8.139010   64338.327182   98965.059748
0.134126   8.015227   59154.179484   96174.936012
0.138126   7.913118   65693.484224   93981.039581
0.142126   7.834275   60251.221997   92229.114815
0.146126   7.778139   56511.289770   90774.095915
0.150126   7.742276   62486.429536   89522.576500
0.154126   7.722833   48203.206839   88450.445738
0.158126   7.715083   42907.570103   87591.717836
0.162126   7.714011   60228.898861   87006.627761
0.166126   7.714886   55177.919245   86743.643223
0.170126   7.713741   58236.851771   86809.950660
0.174126   7.707747   52859.596074   87159.652758
0.178126   7.695422   65049.567308   87701.297806
0.182126   7.676670   47310.706305   88319.522052
0.186126   7.652652   43073.033686   88901.691091
0.190126   7.625508   53335.480061   89360.225693
0.194126   7.597964   43018.022097   89644.189100
0.198126   7.572881   53359.231210   89738.214226
0.202126   7.552798   37709.142356   89651.240472
0.206126   7.539533   55957.915488   89400.434667
0.210126   7.533908   46374.812591   88996.414310
0.214126   7.535621   36001.418048   88434.579487
0.218126   7.543295   55308.978505   87694.710157
0.222126   7.554708   44442.386117   86748.009682
0.226126   7.567154   41918.343312   85568.432659
0.230126   7.577896   37797.723898   84144.057535
0.234126   7.584631   47388.259543   82484.622741
0.238126   7.585882   52955.806834   80622.864283
0.242126   7.581260   54548.349913   78609.392561
0.246126   7.571519   53823.974326   76502.845748
0.250126   7.558393   53040.738981   74358.379609
0.254126   7.544234   53931.934275   72217.875860
0.258126   7.531489   32109.467315   70104.564765
0.262126   7.522134   39515.083090   68023.337676
0.266126   7.517150   34112.969460   65966.326948
0.270126   7.516201   44998.657408   63921.847958
0.274126   7.517572   44300.414779   61883.927981
0.278126   7.518460   52718.116445   59859.590965
0.282126   7.515583   53128.886698   57871.795207
0.286126   7.506028   46984.641148   55957.194766
0.290126   7.488187   42308.238528   54159.347760
0.294126   7.462545   40454.368699   52519.232077
0.298126   7.432112   39510.848225   51065.635024
0.302126   7.402282   39914.120338   49807.994792
0.306126   7.380042   32801.489965   48733.610559
0.310126   7.372568   30146.318866   47809.997111
0.314126   7.385436   39474.522530   46991.844604
0.318126   7.420865   35660.049786   46230.891724
0.322126   7.476501   47093.479284   45486.314995
0.326126   7.545249   49181.051029   44733.141235
0.330126   7.616507   62582.762479   43966.711048
0.334126   7.678756   47249.777664   43202.214039
0.338126   7.722984   55086.483904   42469.525434
0.342126   7.745851   48004.514197   41804.698303
0.346126   7.751127   68299.971174   41240.234248
0.350126   7.748078   46715.036181   40796.490729
0.354126   7.746351   71181.616303   40476.241969
0.358126   7.748874   67240.627327   40263.590061
0.362126   7.746921   36765.735698   40127.335020
0.366126   7.723665   46675.312003   40027.828539
0.370126   7.671164   68669.120619   39925.520736
0.374126   7.614300   46523.024523   39789.055944
0.378126   7.602153   32170.886020   39600.959533
0.382278   7.543619   44665.807713   39349.538482
$$


$TABLE: Z scores and completeness:
$GRAPHS
:Data sanity and completeness check 
:A:1,2,3:
$$
1/resol^2   Z_score   Completeness   $$ 
$$
0.010126   4.317956   1.000000
0.014126   2.894183   1.000000
0.018126   1.719013   1.000000
0.022126   1.158773   1.000000
0.026126   2.761016   1.000000
0.030126   0.183283   1.000000
0.034126   1.249244   1.000000
0.038126   0.676508   1.000000
0.042126   0.267091   1.000000
0.046126   0.897686   1.000000
0.050126   0.629759   1.000000
0.054126   0.304270   1.000000
0.058126   0.993045   1.000000
0.062126   1.879080   1.000000
0.066126   1.733262   1.000000
0.070126   1.738051   1.000000
0.074126   0.719959   1.000000
0.078126   0.093525   1.000000
0.082126   1.690259   1.000000
0.086126   0.684761   1.000000
0.090126   1.554797   1.000000
0.094126   2.982453   1.000000
0.098126   3.624473   1.000000
0.102126   1.296518   1.000000
0.106126   2.359090   1.000000
0.110126   2.335142   1.000000
0.114126   0.654387   1.000000
0.118126   1.104564   1.000000
0.122126   0.231664   1.000000
0.126126   2.177696   1.000000
0.130126   3.692807   1.000000
0.134126   4.367920   1.000000
0.138126   3.008684   1.000000
0.142126   3.696432   0.980392
0.146126   4.215092   1.000000
0.150126   2.900694   0.958333
0.154126   6.380630   1.000000
0.158126   6.641160   0.976744
0.162126   3.265460   1.000000
0.166126   4.340401   0.983333
0.170126   3.532959   1.000000
0.174126   4.694282   1.000000
0.178126   2.551200   1.000000
0.182126   6.533720   1.000000
0.186126   7.650460   1.000000
0.190126   5.242064   1.000000
0.194126   7.752430   0.947368
0.198126   4.930592   0.981818
0.202126   9.747823   1.000000
0.206126   4.745206   0.984848
0.210126   6.860800   1.000000
0.214126   10.885667   0.967742
0.218126   4.602551   0.984615
0.222126   7.235530   0.983871
0.226126   7.313024   0.981132
0.230126   10.093330   1.000000
0.234126   5.703168   0.984127
0.238126   4.110347   0.984615
0.242126   2.992359   1.000000
0.246126   3.473054   0.972222
0.250126   3.195080   1.000000
0.254126   2.715153   0.985075
0.258126   8.814606   0.967742
0.262126   5.954771   0.973333
0.266126   6.945094   0.983607
0.270126   3.488869   0.973333
0.274126   2.878960   0.948276
0.278126   1.158003   0.962025
0.282126   0.709619   0.970149
0.286126   1.505704   0.969697
0.290126   2.208770   0.984615
0.294126   2.576070   0.962500
0.298126   2.380318   0.971429
0.302126   2.018636   0.985507
0.306126   3.927711   0.957746
0.310126   4.472098   0.924242
0.314126   1.639631   0.962500
0.318126   2.424260   0.958904
0.322126   0.287487   0.960526
0.326126   0.720976   0.955882
0.330126   2.540083   1.000000
0.334126   0.673257   0.954545
0.338126   2.068832   0.976471
0.342126   1.024932   0.955224
0.346126   3.633853   0.955056
0.350126   1.050027   0.985915
0.354126   3.541631   0.957746
0.358126   3.521042   0.928571
0.362126   0.738853   0.871795
0.366126   1.199043   0.935897
0.370126   3.645466   0.939024
0.374126   1.097981   0.893939
0.378126   1.716144   0.840580
0.382278   0.790809   0.714286
$$


$TABLE: <I/sigma_I>:
$GRAPHS
:Signal to noise 
:N:1,2:
$$
1/resol^2   <I/sigma_I>;_Signal_to_noise   $$ 
$$
0.002677   105.148957
0.006677   130.330546
0.010677   100.629233
0.014677   81.551674
0.018677   104.286941
0.022677   82.919325
0.026677   72.217200
0.030677   78.749578
0.034677   87.309094
0.038677   79.827579
0.042677   98.439648
0.046677   79.676369
0.050677   74.361628
0.054677   80.470596
0.058677   73.483400
0.062677   70.925359
0.066677   57.732660
0.070677   78.074101
0.074677   57.048482
0.078677   71.611803
0.082677   57.633121
0.086677   58.391210
0.090677   58.440041
0.094677   49.615898
0.098677   68.919943
0.102677   47.544068
0.106677   55.727351
0.110677   56.882859
0.114677   56.959134
0.118677   61.242880
0.122677   49.794371
0.126677   50.036965
0.130677   38.369990
0.134677   39.791978
0.138677   58.006800
0.142677   50.987593
0.146677   49.003569
0.150677   50.704841
0.154677   39.704595
0.158677   47.461775
0.162677   44.807397
0.166677   49.841328
0.170677   39.251837
0.174677   41.479758
0.178677   40.842305
0.182677   43.138525
0.186677   39.035203
0.190677   38.134675
0.194677   33.156944
0.198677   37.091144
0.202677   30.465878
0.206677   40.842787
0.210677   28.497202
0.214677   31.086102
0.218677   27.019047
0.222677   32.122461
0.226677   30.368961
0.230677   22.601454
0.234677   27.575071
0.238677   28.272892
0.242677   30.392652
0.246677   24.724809
0.250677   29.712422
0.254677   24.141025
0.258677   15.914275
0.262677   17.683204
0.266677   16.141396
0.270677   17.865978
0.274677   16.957327
0.278677   19.451720
0.282677   20.334790
0.286677   16.994760
0.290677   15.728409
0.294677   13.032995
0.298677   14.375370
0.302677   11.406810
0.306677   10.250726
0.310677   8.610924
0.314677   10.754188
0.318677   9.488349
0.322677   12.102289
0.326677   11.183583
0.330677   11.516245
0.334677   10.684580
0.338677   9.209658
0.342677   8.639623
0.346677   11.166413
0.350677   9.423787
0.354677   8.899806
0.358677   9.466240
0.362677   4.861685
0.366677   5.980443
0.370677   7.936254
0.374677   4.203600
0.378677   2.909683
0.382677   3.003947
$$

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



Using data between 10.00 to 1.85 Angstrom.

Determining possible twin laws.

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


Number of centrics  : 759
Number of acentrics : 2715

 Largest patterson peak with length larger then 15 Angstrom 

 Frac. coord.        :   0.127    0.127    0.127
 Distance to origin  :  16.883
 Height (origin=100) :   6.890
 p_value(height)     :   5.209e-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  5.209e-01 
     p_values smaller then 0.05 might indicate 
     weak translation pseudo symmetry, or the self vector of 
     a large anomalous scatterer such as Hg, whereas values 
     smaller then 1e-3 are a very strong indication for 
     the presence of translational pseudo symmetry.



Wilson ratio and moments 

Acentric reflections 
   <I^2>/<I>^2    :1.965   (untwinned: 2.000; perfect twin 1.500)
   <F>^2/<F^2>    :0.790   (untwinned: 0.785; perfect twin 0.885)
   <|E^2 - 1|>    :0.719   (untwinned: 0.736; perfect twin 0.541)


Centric reflections 
   <I^2>/<I>^2    :2.960   (untwinned: 3.000; perfect twin 2.000)
   <F>^2/<F^2>    :0.650   (untwinned: 0.637; perfect twin 0.785)
   <|E^2 - 1|>    :0.965   (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 |   0.089 |    0.095 |  0.211 |   0.248 |
| 0.2 |   0.189 |    0.181 |  0.320 |   0.345 |
| 0.3 |   0.262 |    0.259 |  0.398 |   0.419 |
| 0.4 |   0.329 |    0.330 |  0.447 |   0.474 |
| 0.5 |   0.392 |    0.394 |  0.498 |   0.520 |
| 0.6 |   0.459 |    0.451 |  0.539 |   0.561 |
| 0.7 |   0.504 |    0.503 |  0.585 |   0.597 |
| 0.8 |   0.558 |    0.551 |  0.619 |   0.629 |
| 0.9 |   0.596 |    0.593 |  0.650 |   0.657 |
| 1.0 |   0.642 |    0.632 |  0.668 |   0.683 |
-----------------------------------------------
| Maximum deviation acentric      :  0.010    |
| Maximum deviation centric       :  0.037    |
|                                             |
| <NZ(obs)-NZ(twinned)>_acentric  : +0.003    |
| <NZ(obs)-NZ(twinned)>_centric   : -0.018    |
-----------------------------------------------


 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|   :0.484  (untwinned: 0.500; perfect twin: 0.375)
  Mean  L^2  :0.320  (untwinned: 0.333; perfect twin: 0.200)

  The distribution of |L| values indicates a twin fraction of
  0.00. 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:
$$
z   Acentric_observed   Acentric_untwinned   Centric_observed   Centric_untwinned   $$ 
$$
0.000000   0.000000   0.000000   0.000000   0.000000
0.100000   0.089134   0.095200   0.210804   0.248100
0.200000   0.189319   0.181300   0.320158   0.345300
0.300000   0.261878   0.259200   0.397892   0.418700
0.400000   0.328545   0.329700   0.446640   0.473800
0.500000   0.391529   0.393500   0.498024   0.520500
0.600000   0.459300   0.451200   0.538867   0.561400
0.700000   0.504236   0.503400   0.584980   0.597200
0.800000   0.558011   0.550700   0.619236   0.628900
0.900000   0.596317   0.593400   0.649539   0.657200
1.000000   0.641621   0.632100   0.667984   0.683300
$$


$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   0.010494   0.000000   0.000000
0.020000   0.032357   0.020000   0.029996
0.040000   0.055531   0.040000   0.059968
0.060000   0.073459   0.060000   0.089892
0.080000   0.097508   0.080000   0.119744
0.100000   0.117184   0.100000   0.149500
0.120000   0.136423   0.120000   0.179136
0.140000   0.159160   0.140000   0.208628
0.160000   0.184521   0.160000   0.237952
0.180000   0.206384   0.180000   0.267084
0.200000   0.223000   0.200000   0.296000
0.220000   0.240490   0.220000   0.324676
0.240000   0.263227   0.240000   0.353088
0.260000   0.281154   0.260000   0.381212
0.280000   0.299956   0.280000   0.409024
0.300000   0.318758   0.300000   0.436500
0.320000   0.340184   0.320000   0.463616
0.340000   0.359860   0.340000   0.490348
0.360000   0.378225   0.360000   0.516672
0.380000   0.394403   0.380000   0.542564
0.400000   0.418015   0.400000   0.568000
0.420000   0.439878   0.420000   0.592956
0.440000   0.458679   0.440000   0.617408
0.460000   0.479230   0.460000   0.641332
0.480000   0.502405   0.480000   0.664704
0.500000   0.522081   0.500000   0.687500
0.520000   0.544819   0.520000   0.709696
0.540000   0.563183   0.540000   0.731268
0.560000   0.582422   0.560000   0.752192
0.580000   0.606034   0.580000   0.772444
0.600000   0.624836   0.600000   0.792000
0.620000   0.641452   0.620000   0.810836
0.640000   0.662440   0.640000   0.828928
0.660000   0.677744   0.660000   0.846252
0.680000   0.694359   0.680000   0.862784
0.700000   0.710538   0.700000   0.878500
0.720000   0.730214   0.720000   0.893376
0.740000   0.749891   0.740000   0.907388
0.760000   0.767818   0.760000   0.920512
0.780000   0.789244   0.780000   0.932724
0.800000   0.811981   0.800000   0.944000
0.820000   0.827722   0.820000   0.954316
0.840000   0.841277   0.840000   0.963648
0.860000   0.860079   0.860000   0.971972
0.880000   0.882816   0.880000   0.979264
0.900000   0.902492   0.900000   0.985500
0.920000   0.924355   0.920000   0.990656
0.940000   0.944906   0.940000   0.994708
0.960000   0.965020   0.960000   0.997632
0.980000   0.982073   0.980000   0.999404
$$




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

Statistics independent of twin laws
  - <I^2>/<I>^2 : 1.965
  - <F>^2/<F^2> : 0.790
  - <|E^2-1|>   : 0.719
  - 
, <L^2>: 0.484, 0.320
       Multivariate Z score L-test: 3.443 
       The multivariate Z score is a quality measure of the given
       spread in intensities. Good to reasonable data is expected
       to have a Z score lower than 3.5. 
       Large values can indicate twinning, but small values do not
       neccesarily exclude it. 


No (pseudo)merohedral twin laws were found.


Patterson analyses
  - Largest peak height   : 6.890
   (correpsonding p value : 5.209e-01)


The largest off-origin peak in the Patterson function is 6.89% of the 
height of the origin peak. No significant pseudotranslation is detected.

The results of the L-test indicate that the intensity statistics
behave as expected. No twinning is suspected.

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