#############################################################
##                     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 2008-03-20 Time 11:38:02 PDT -0700 (1206038282.05 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 = "mitchel.mtz"
    obs_labels = IMEAN_l1
    calc_labels = None
    unit_cell = 77.0970993 77.0970993 242.9268036 90 90 120
    space_group = "P 61 2 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: mitchel.mtz:IMEAN_l1,SIGIMEAN_l1
Observation type: xray.amplitude
Type of data: double, size=43128
Type of sigmas: double, size=43128
Number of Miller indices: 43128
Anomalous flag: False
Unit cell: (77.0971, 77.0971, 242.927, 90, 90, 120)
Space group: P 61 2 2 (No. 178)
Systematic absences: 0
Centric reflections: 6500
Resolution range: 29.2554 1.74002
Completeness in resolution range: 0.959936
Completeness with d_max=infinity: 0.95953

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

Number of residues unknown, assuming 50% solvent content

----------------------------------------------------------------
|              Best guess :  381  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 |
----------------------------------------------------------------------------------------
| 29.26 - 4.29 | 99.8%     | 99.1%     | 98.4%     | 97.4%     | 94.9%     | 91.7%     |
|  4.29 - 3.40 | 99.7%     | 99.3%     | 98.8%     | 97.6%     | 95.3%     | 92.5%     |
|  3.40 - 2.97 | 99.2%     | 98.1%     | 97.3%     | 95.0%     | 90.1%     | 85.0%     |
|  2.97 - 2.70 | 98.3%     | 95.8%     | 93.8%     | 90.2%     | 82.5%     | 73.4%     |
|  2.70 - 2.51 | 97.6%     | 94.9%     | 91.9%     | 86.2%     | 74.4%     | 62.3%     |
|  2.51 - 2.36 | 96.7%     | 93.1%     | 88.9%     | 82.6%     | 67.5%     | 54.8%     |
|  2.36 - 2.24 | 96.4%     | 91.9%     | 86.8%     | 77.9%     | 59.5%     | 45.1%     |
|  2.24 - 2.15 | 95.1%     | 88.6%     | 82.5%     | 71.1%     | 51.6%     | 36.0%     |
|  2.15 - 2.06 | 93.8%     | 86.4%     | 79.2%     | 67.3%     | 44.5%     | 28.9%     |
|  2.06 - 1.99 | 90.7%     | 81.0%     | 72.3%     | 58.7%     | 33.5%     | 18.5%     |
|  1.99 - 1.93 | 87.3%     | 75.1%     | 64.1%     | 45.9%     | 20.6%     | 8.6%      |
|  1.93 - 1.87 | 81.3%     | 62.8%     | 49.1%     | 29.4%     | 10.5%     | 3.5%      |
|  1.87 - 1.83 | 73.2%     | 50.1%     | 33.7%     | 18.0%     | 4.2%      | 1.1%      |
|  1.83 - 1.78 | 66.5%     | 40.9%     | 24.4%     | 10.7%     | 1.7%      | 0.3%      |
----------------------------------------------------------------------------------------

  The completeness of data for which I/sig(I)>3.00, exceeds  85% for
  for resolution ranges lower than 2.24A.
  The data are cut at this resolution for the potential twin tests 
  and intensity statistics.
ML estimate of overall B_cart value of None:
21.46, -0.00,  0.00
       21.46,  0.00
              15.95
Equivalent representation as U_cif: 
 0.27,  0.14, -0.00
        0.27,  0.00
               0.20

Eigen analyses of B-cart:
                 Value   Vector
Eigenvector 1 :  21.459  ( 0.94, -0.35,  0.00)
Eigenvector 2 :  21.459  ( 0.35,  0.94,  0.00)
Eigenvector 3 :  15.946  (-0.00, -0.00,  1.00)

ML estimate of  -log of scale factor of None:
-2.03


Low resolution completeness analyses 

 The following table shows the completeness
 of the data to 5 Angstrom.
unused:         - 29.2558 [  0/19 ] 0.000
bin  1: 29.2558 - 10.6169 [249/250] 0.996
bin  2: 10.6169 -  8.4948 [224/225] 0.996
bin  3:  8.4948 -  7.4412 [220/220] 1.000
bin  4:  7.4412 -  6.7701 [212/212] 1.000
bin  5:  6.7701 -  6.2900 [213/213] 1.000
bin  6:  6.2900 -  5.9224 [201/201] 1.000
bin  7:  5.9224 -  5.6280 [211/211] 1.000
bin  8:  5.6280 -  5.3846 [204/204] 1.000
bin  9:  5.3846 -  5.1785 [196/196] 1.000
bin 10:  5.1785 -  5.0007 [213/213] 1.000
unused:  5.0007 -         [  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> |
------------------------------------------------
|    2.225  |   4.54  |   0.98 |     0.835     |
|    2.203  |   6.34  |   0.99 |     0.783     |
|    2.182  |   6.32  |   0.98 |     0.785     |
|    2.162  |   5.63  |   0.98 |     0.802     |
|    2.103  |   4.59  |   0.98 |     0.833     |
|    2.033  |   6.38  |   0.98 |     0.785     |
|    2.016  |   7.02  |   0.96 |     0.769     |
|    1.984  |   4.52  |   0.96 |     0.836     |
|    1.751  |   5.15  |   0.81 |     1.279     |
------------------------------------------------

 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:

-----------------------------------------------------------------
| d_space |      H     K     L |  |E|  | p(wilson) | p(extreme) |
-----------------------------------------------------------------
|   2.545 |      7,    0,   92 |  4.41 |  1.02e-05 |   6.28e-02 |
-----------------------------------------------------------------

 p(wilson)  : 1-(erf[|E|/sqrt(2)]) 
 p(extreme) : 1-(erf[|E|/sqrt(2)])^(n_acentrics)
 p(wilson) is the probability that an E-value of the specified
 value would be observed when it would selected at random from
 the given data set.
 p(extreme) is the probability that the largest |E| value is 
 larger or equal than the observed largest |E| value.

 Both measures can be used for outlier detection. p(extreme)
 takes into account the size of the dataset.

Ice ring related problems

 The following statistics were obtained from ice-ring 
 insensitive resolution ranges 
  mean bin z_score      : 2.68
      ( rms deviation   : 1.69 )
  mean bin completeness : 0.97
     ( 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  |   0.29  |   1.00 |     1.000     |
|    3.669  |   2.00  |   1.00 |     0.750     |
|    3.441  |   2.86  |   1.00 |     0.530     |
|    2.671  |   1.71  |   1.00 |     0.170     |
|    2.249  |   3.16  |   0.99 |     0.390     |
|    2.072  |   4.24  |   0.98 |     0.300     |
|    1.948  |   1.55  |   0.95 |     0.040     |
|    1.918  |   2.41  |   0.93 |     0.180     |
|    1.883  |   3.82  |   0.92 |     0.030     |
------------------------------------------------

 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:
$$
1/resol^2   <I>_smooth_approximation   <I>_via_binning   <I>_expected   $$ 
$$
0.010032   472063.896960   497340.494661   469231.472118
0.014032   310225.238851   343934.341206   369111.697180
0.018032   240996.937664   257015.973436   271176.449760
0.022032   218056.920905   188591.739793   232639.516562
0.026032   223115.574733   192694.387089   232694.303920
0.030032   249245.642145   228010.179328   256242.522654
0.034032   293604.054267   305081.358925   311458.185723
0.038032   353656.268923   385729.772007   399131.428043
0.042032   424926.985066   437524.854466   498207.080915
0.046032   500107.148923   660862.148670   579380.851731
0.050032   569807.508984   713661.756794   624709.422891
0.054032   624742.068691   614907.795668   635129.349066
0.058032   658302.129323   562421.216683   624390.404345
0.062032   668205.434016   635798.939651   607843.548296
0.066032   656509.350928   604001.650264   594394.971472
0.070032   628255.363115   514727.383628   584798.167744
0.074032   589610.510564   587808.118926   574739.670214
0.078032   546315.637498   504216.433289   559308.963985
0.082032   502815.214354   484928.136258   536118.140721
0.086032   462029.367269   439990.016212   506079.444731
0.090032   425531.252122   413908.211364   472345.042921
0.094032   393888.262782   404832.676727   438564.990773
0.098032   367008.121689   348929.723290   407484.613258
0.102032   344417.941339   371090.281876   380367.327313
0.106032   325462.050799   341608.040690   357190.170623
0.110032   309431.532460   324836.352724   337249.716780
0.114032   295645.419567   292232.230676   319776.799342
0.118032   283500.685031   260245.113778   304302.197020
0.122032   272502.263625   246629.445361   290714.092838
0.126032   262278.922486   270047.211288   279100.237032
0.130032   252587.285787   240119.078788   269528.092517
0.134032   243304.972271   238718.417861   261892.254386
0.138032   234414.135404   233507.216801   255888.070327
0.142032   225977.835819   232678.366390   251096.848577
0.146032   218112.713440   205639.353548   247121.681931
0.150032   210961.730326   208633.072861   243704.182740
0.154032   204670.150081   215764.552222   240774.346339
0.158032   199366.653189   216443.980915   238421.854846
0.162032   195150.027940   204496.395933   236810.159042
0.166032   192080.674510   218608.376711   236072.997032
0.170032   190175.490829   207720.943853   236233.163638
0.174032   189404.639468   206473.225776   237169.118600
0.178032   189689.134828   203297.522349   238634.337930
0.182032   190898.969249   199277.215963   240315.568979
0.186032   192852.413456   204291.859831   241905.320755
0.190032   195317.957593   202477.221647   243163.143997
0.194032   198020.852492   211959.586959   243947.966560
0.198032   200656.105470   214744.167514   244215.951239
0.202032   202908.884437   203806.180009   243990.350232
0.206032   204481.586810   190446.944670   243317.860744
0.210032   205124.654807   190186.186977   242228.153506
0.214032   204666.225802   193095.932609   240709.790761
0.218032   203034.720546   211594.257935   238708.594613
0.222032   200269.125821   213879.628086   236146.416987
0.226032   196514.083723   194076.647485   232951.821426
0.230032   192000.294557   203252.503119   229091.162693
0.234032   187014.011737   189952.946858   224589.437187
0.238032   181861.418331   193057.076793   219534.352959
0.242032   176833.846337   168039.680722   214062.766794
0.246032   172178.339111   160229.279641   208334.104074
0.250032   168075.785223   180952.315912   202499.033225
0.254032   164626.777878   164435.184532   196672.611449
0.258032   161844.263649   170239.985118   190919.309091
0.262032   159652.269315   173337.905132   185253.489855
0.266032   157891.361001   168137.328836   179654.304135
0.270032   156333.329777   165929.562918   174089.889953
0.274032   154708.790608   152210.615419   168543.360041
0.278032   152750.531144   139324.741554   163032.848374
0.282032   150251.472134   145027.878090   157619.825584
0.286032   147129.310325   130822.085687   152403.335054
0.290032   143482.974505   134237.492979   147501.754945
0.294032   139623.475879   129716.090097   143027.083903
0.298032   136066.976344   141492.520208   139058.710745
0.302032   133488.673126   138391.056548   135623.705181
0.306032   132641.701558   140867.857980   132688.906416
0.310032   134227.565752   136324.905781   130167.003561
0.314032   138641.077491   139828.336466   127935.222821
0.318032   145386.779910   145413.044525   125862.080084
0.322032   151840.842089   138504.396744   123835.702119
0.326032   151388.019595   155710.625113   121786.917864
0.330288   131239.112757   131197.145207   119567.437556
$$


$TABLE: Z scores and completeness:
$GRAPHS
:Data sanity and completeness check 
:A:1,2,3:
$$
1/resol^2   Z_score   Completeness   $$ 
$$
0.010032   0.541389   0.994444
0.014032   0.786595   1.000000
0.018032   0.667980   1.000000
0.022032   3.105177   1.000000
0.026032   2.864322   1.000000
0.030032   1.716302   1.000000
0.034032   0.315397   1.000000
0.038032   0.533801   1.000000
0.042032   2.069971   1.000000
0.046032   1.982884   1.000000
0.050032   2.069496   0.997093
0.054032   0.539633   1.000000
0.058032   1.860739   1.000000
0.062032   0.798228   1.000000
0.066032   0.289726   0.997340
0.070032   2.468511   1.000000
0.074032   0.416044   0.997519
0.078032   2.004284   1.000000
0.082032   1.999488   0.997647
0.086032   2.856335   1.000000
0.090032   2.753962   0.995455
0.094032   1.624667   0.997669
0.098032   3.345601   0.997845
0.102032   0.499238   0.995604
0.106032   0.918151   1.000000
0.110032   0.775464   0.997895
0.114032   1.946087   0.995951
0.118032   3.492767   0.997951
0.122032   3.734904   0.997963
0.126032   0.725402   0.998043
0.130032   2.603884   0.986220
0.134032   2.106775   0.994382
0.138032   2.040907   0.988593
0.142032   1.709616   0.998165
0.146032   4.217591   0.992453
0.150032   3.565145   0.977901
0.154032   2.591176   0.996552
0.158032   2.248463   0.991023
0.162032   3.517840   0.984155
0.166032   1.814632   0.991379
0.170032   3.038165   0.985816
0.174032   3.353337   0.985099
0.178032   3.875593   0.996667
0.182032   4.473536   0.984668
0.186032   4.100796   0.993506
0.190032   4.455841   0.993410
0.194032   3.423575   0.983974
0.198032   3.158073   0.992000
0.202032   4.541946   0.982650
0.206032   6.338270   0.987261
0.210032   6.315990   0.983051
0.214032   5.631655   0.979624
0.218032   3.004421   0.981900
0.222032   2.439396   0.976119
0.226032   4.587475   0.975867
0.230032   2.940108   0.978756
0.234032   4.244713   0.982249
0.238032   3.209618   0.971768
0.242032   6.377826   0.976710
0.246032   7.016881   0.959155
0.250032   2.830814   0.954481
0.254032   4.523229   0.964654
0.258032   2.857182   0.966339
0.262032   1.607893   0.949036
0.266032   1.546924   0.947750
0.270032   1.146810   0.956233
0.274032   2.409675   0.934337
0.278032   3.747436   0.928870
0.282032   2.000391   0.941576
0.286032   3.820073   0.921363
0.290032   2.324475   0.917790
0.294032   2.423252   0.909091
0.298032   0.420923   0.896373
0.302032   0.485585   0.881137
0.306032   1.393272   0.889186
0.310032   1.085871   0.889032
0.314032   2.006168   0.848408
0.318032   3.150957   0.842105
0.322032   2.385835   0.807388
0.326032   5.151604   0.807407
0.330288   1.605895   0.788462
$$


$TABLE: <I/sigma_I>:
$GRAPHS
:Signal to noise 
:N:1,2:
$$
1/resol^2   <I/sigma_I>;_Signal_to_noise   $$ 
$$
0.003168   35.890654
0.007168   40.746274
0.011168   40.346692
0.015168   39.979458
0.019168   39.385856
0.023168   36.742294
0.027168   38.906314
0.031168   40.596186
0.035168   42.264266
0.039168   41.700944
0.043168   43.897675
0.047168   47.282736
0.051168   45.196047
0.055168   45.072406
0.059168   44.059806
0.063168   45.521112
0.067168   43.355072
0.071168   44.083405
0.075168   43.036574
0.079168   42.764457
0.083168   40.275624
0.087168   39.733416
0.091168   37.563320
0.095168   35.563520
0.099168   33.624528
0.103168   34.334260
0.107168   31.942967
0.111168   31.248364
0.115168   29.332210
0.119168   28.234860
0.123168   27.983112
0.127168   28.384486
0.131168   25.631135
0.135168   25.509408
0.139168   24.580092
0.143168   23.971681
0.147168   21.062346
0.151168   22.587926
0.155168   20.535269
0.159168   20.869742
0.163168   19.567295
0.167168   20.330435
0.171168   18.093918
0.175168   18.476011
0.179168   17.295406
0.183168   16.976432
0.187168   16.549698
0.191168   15.589296
0.195168   14.945395
0.199168   14.866779
0.203168   13.894263
0.207168   13.303775
0.211168   12.654991
0.215168   12.750986
0.219168   12.604221
0.223168   11.980937
0.227168   11.415410
0.231168   10.634861
0.235168   10.599401
0.239168   9.792784
0.243168   8.466923
0.247168   8.599099
0.251168   7.815271
0.255168   7.216956
0.259168   6.982916
0.263168   6.230675
0.267168   5.945519
0.271168   5.443607
0.275168   4.426214
0.279168   4.136044
0.283168   3.969744
0.287168   3.473918
0.291168   3.164058
0.295168   3.071014
0.299168   3.081098
0.303168   2.704322
0.307168   2.652131
0.311168   2.477839
0.315168   2.359910
0.319168   2.149880
0.323168   2.094517
0.327168   2.102026
0.331168   1.626016
$$

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



Using data between 10.00 to 2.24 Angstrom.

Determining possible twin laws.

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


Splitting data in centrics and acentrics
  Number of centrics  : 3914
  Number of acentrics : 17090

 Patterson analyses
------------------

 Largest Patterson peak with length larger than 15 Angstrom 

 Frac. coord.        :   0.004    0.012    0.500
 Distance to origin  : 121.466
 Height (origin=100) :  15.947
 p_value(height)     :   2.537e-02

   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  2.537e-02 
     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.


The full list of Patterson peaks is: 

  x      y      z            height   p-value(height)
( 0.004, 0.012, 0.500 ) :   15.947   (2.537e-02)
( 0.000, 0.000, 0.206 ) :    6.196   (6.679e-01)



Systematic absences
-------------------

The following table gives informaton about systematic absences.
For each operator, the reflections are split in three classes:
  Absent    : Reflections that are absent for this operator.
  Non Absent: Reflection of the same type (i.e. (0,0,l)) as above, but they should be present.
  Complement: All other reflections.
For each class, the <I/sigI> is reported, as well as the number of 'violations'. A 'violation'
is designated as a reflection for which a I/sigI criterion is not met. The criteria are

  Absent violation     : I/sigI > 3.0
  Non Absent violation : I/sigI < 3.0
  Complement violation : I/sigI < 3.0

Operators with low associated violations for *both* absent and non absent reflections, are likely to
be true screw axis or glide planes. Both the number of violations and their percentages are given.
The number of violations within the 'complement' class, can be used as a comparison for the number
of violations in the non-absent class.

---------------------------------------------------------------------------------------------------------------------------------
| Operator | absent under operator  |          | not absent under operator  |              | all other reflections   |          |
|          |  <I/sigI> (violations) | n absent |  <I/sigI> (violations)     | n not absent |  <I/sigI> (violations)  | n compl  |
---------------------------------------------------------------------------------------------------------------------------------
| 6_1 (c)  |     0.00  (0,  0.0%)   |        0 |    14.26  (1,  7.1%)       |       14     |    29.45  (1197,  5.7%) |    20990 |
| 6_2 (c)  |     0.00  (0,  0.0%)   |        0 |    14.26  (1,  7.1%)       |       14     |    29.45  (1197,  5.7%) |    20990 |
| 6_3 (c)  |     0.00  (0,  0.0%)   |        0 |    14.26  (1,  7.1%)       |       14     |    29.45  (1197,  5.7%) |    20990 |
| 6_4 (c)  |     0.00  (0,  0.0%)   |        0 |    14.26  (1,  7.1%)       |       14     |    29.45  (1197,  5.7%) |    20990 |
| 6_5 (c)  |     0.00  (0,  0.0%)   |        0 |    14.26  (1,  7.1%)       |       14     |    29.45  (1197,  5.7%) |    20990 |
---------------------------------------------------------------------------------------------------------------------------------




Wilson ratio and moments 

Acentric reflections 
   <I^2>/<I>^2    :2.084   (untwinned: 2.000; perfect twin 1.500)
   <F>^2/<F^2>    :0.784   (untwinned: 0.785; perfect twin 0.885)
   <|E^2 - 1|>    :0.741   (untwinned: 0.736; perfect twin 0.541)


Centric reflections 
   <I^2>/<I>^2    :3.199   (untwinned: 3.000; perfect twin 2.000)
   <F>^2/<F^2>    :0.647   (untwinned: 0.637; perfect twin 0.785)
   <|E^2 - 1|>    :1.009   (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 |   0.088 |    0.095 |  0.220 |   0.248 |
| 0.2 |   0.180 |    0.181 |  0.321 |   0.345 |
| 0.3 |   0.263 |    0.259 |  0.399 |   0.419 |
| 0.4 |   0.340 |    0.330 |  0.457 |   0.474 |
| 0.5 |   0.408 |    0.394 |  0.504 |   0.520 |
| 0.6 |   0.467 |    0.451 |  0.548 |   0.561 |
| 0.7 |   0.523 |    0.503 |  0.588 |   0.597 |
| 0.8 |   0.567 |    0.551 |  0.618 |   0.629 |
| 0.9 |   0.610 |    0.593 |  0.647 |   0.657 |
| 1.0 |   0.648 |    0.632 |  0.672 |   0.683 |
-----------------------------------------------
| Maximum deviation acentric      :  0.019    |
| Maximum deviation centric       :  0.028    |
|                                             |
| <NZ(obs)-NZ(twinned)>_acentric  : +0.010    |
| <NZ(obs)-NZ(twinned)>_centric   : -0.015    |
-----------------------------------------------


 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|   :0.488  (untwinned: 0.500; perfect twin: 0.375)
  Mean  L^2  :0.319  (untwinned: 0.333; perfect twin: 0.200)

  The distribution of |L| values indicates a twin fraction of
  0.01. 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:
$$
z   Acentric_observed   Acentric_untwinned   Centric_observed   Centric_untwinned   $$ 
$$
0.000000   0.000000   0.000000   0.000000   0.000000
0.100000   0.087888   0.095200   0.220235   0.248100
0.200000   0.180456   0.181300   0.320644   0.345300
0.300000   0.262844   0.259200   0.398825   0.418700
0.400000   0.340199   0.329700   0.456566   0.473800
0.500000   0.408250   0.393500   0.503577   0.520500
0.600000   0.466706   0.451200   0.547777   0.561400
0.700000   0.522528   0.503400   0.588401   0.597200
0.800000   0.567349   0.550700   0.618038   0.628900
0.900000   0.609713   0.593400   0.646909   0.657200
1.000000   0.648274   0.632100   0.672202   0.683300
$$


$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   0.004964   0.000000   0.000000
0.020000   0.024537   0.020000   0.029996
0.040000   0.044252   0.040000   0.059968
0.060000   0.064251   0.060000   0.089892
0.080000   0.086306   0.080000   0.119744
0.100000   0.105950   0.100000   0.149500
0.120000   0.123963   0.120000   0.179136
0.140000   0.143323   0.140000   0.208628
0.160000   0.163818   0.160000   0.237952
0.180000   0.184242   0.180000   0.267084
0.200000   0.204312   0.200000   0.296000
0.220000   0.225445   0.220000   0.324676
0.240000   0.246295   0.240000   0.353088
0.260000   0.267924   0.260000   0.381212
0.280000   0.289199   0.280000   0.409024
0.300000   0.309198   0.300000   0.436500
0.320000   0.329409   0.320000   0.463616
0.340000   0.348557   0.340000   0.490348
0.360000   0.369336   0.360000   0.516672
0.380000   0.387774   0.380000   0.542564
0.400000   0.409333   0.400000   0.568000
0.420000   0.428409   0.420000   0.592956
0.440000   0.449330   0.440000   0.617408
0.460000   0.469541   0.460000   0.641332
0.480000   0.491171   0.480000   0.664704
0.500000   0.512091   0.500000   0.687500
0.520000   0.532515   0.520000   0.709696
0.540000   0.552656   0.540000   0.731268
0.560000   0.573931   0.560000   0.752192
0.580000   0.594781   0.580000   0.772444
0.600000   0.614992   0.600000   0.792000
0.620000   0.635912   0.620000   0.810836
0.640000   0.657258   0.640000   0.828928
0.660000   0.677753   0.660000   0.846252
0.680000   0.698107   0.680000   0.862784
0.700000   0.718389   0.700000   0.878500
0.720000   0.739451   0.720000   0.893376
0.740000   0.757819   0.740000   0.907388
0.760000   0.777534   0.760000   0.920512
0.780000   0.799234   0.780000   0.932724
0.800000   0.819020   0.800000   0.944000
0.820000   0.838451   0.820000   0.954316
0.840000   0.858946   0.840000   0.963648
0.860000   0.879441   0.860000   0.971972
0.880000   0.898376   0.880000   0.979264
0.900000   0.921708   0.900000   0.985500
0.920000   0.939011   0.920000   0.990656
0.940000   0.955606   0.940000   0.994708
0.960000   0.974257   0.960000   0.997632
0.980000   0.988299   0.980000   0.999404
$$




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

Statistics independent of twin laws
  - <I^2>/<I>^2 : 2.084
  - <F>^2/<F^2> : 0.784
  - <|E^2-1|>   : 0.741
  - 
, <L^2>: 0.488, 0.319
       Multivariate Z score L-test: 0.872 
       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. 


No (pseudo)merohedral twin laws were found.


Patterson analyses
  - Largest peak height   : 15.947
   (corresponding p value : 0.02537)


The largest off-origin peak in the Patterson function is 15.95% 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.

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