#############################################################
##                        mmtbx.xtriage                    ##
##                                                         ##
##      P.H. Zwart, R.W. Grosse-Kunstleve & P.D. Adams     ##
##                                                         ##
#############################################################
Date 2005-09-01 Time 15:44:23 PDT -0700


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


Effective parameters: 
xtriage.input {
  basic {
    n_residues = None
    n_bases = None
    n_copies_per_asu = None
    n_terms = None
  }
  analyses {
    verbose = 1
    log = "1dpl_prot.log"
  }
  xray_data {
    file_name = "1dpl.mtz"
    labels = "F,SIGF"
    unit_cell = 24.62999916 42.72000122 46.90999985 90 90 90
    space_group = "P 21 21 21"
    high_resolution = 0
    low_resolution = 10
  }
}


Symmetry, cell and reflection file content summary

Miller array info: 1dpl.mtz:F,SIGF
Observation type: xray.amplitude
Type of data: double, size=45661
Type of sigmas: double, size=45661
Number of Miller indices: 45661
Anomalous flag: False
Unit cell: (24.63, 42.72, 46.91, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 4257
Resolution range: 19.4396 0.830001
Completeness in resolution range: 0.95995
Completeness with d_max=infinity: 0.959829

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


Matthews coefficient and Solvent content statistics

Number of residues unknown, asuming 50% solvent content

----------------------------------------------------------------
|              Best guess :   45  residues in the asu          |
----------------------------------------------------------------


Maximum likelihood isotropic Wilson scaling 
ML estimate of overall B value of 1dpl.mtz:F,SIGF:
 6.46 A**(-2)
Estimated -log of scale factor of 1dpl.mtz:F,SIGF:
 0.73


Maximum likelihood anisotropic Wilson scaling 
ML estimate of overall B_cart value of 1dpl.mtz:F,SIGF:
 6.90,  0.00,  0.00
        5.97, -0.00
               6.57
Equivalent representation as U_cif: 
 0.09, -0.00, -0.00
        0.08,  0.00
               0.08

ML estimate of  -log of scale factor of 1dpl.mtz:F,SIGF:
 0.73
Correcting for anisotropy in the data

Some basis intensity statistics follow.



Low resolution completeness analyses 

 The following table shows the completeness
 off the data to 5 Angstrom.
unused:         - 19.4397 [ 0/6 ] 0.000
bin  1: 19.4397 - 10.2767 [33/34] 0.971
bin  2: 10.2767 -  8.3679 [22/22] 1.000
bin  3:  8.3679 -  7.3760 [28/28] 1.000
bin  4:  7.3760 -  6.7323 [26/26] 1.000
bin  5:  6.7323 -  6.2672 [24/24] 1.000
bin  6:  6.2672 -  5.9086 [26/26] 1.000
bin  7:  5.9086 -  5.6202 [30/30] 1.000
bin  8:  5.6202 -  5.3810 [20/20] 1.000
bin  9:  5.3810 -  5.1779 [25/25] 1.000
bin 10:  5.1779 -  5.0023 [26/26] 1.000
unused:  5.0023 -         [ 0/0 ]



Mean intensity analyses 
 Analyses of the mean intensity. 
 Inpsired by: Morris et al. (2004). J. Synch. Rad.11, 56-59.
 The following resolution shells are worrisome: 
------------------------------------------------
| d_spacing | z_score | compl. | <Iobs>/<Iexp> |
------------------------------------------------
|    2.545  |   4.62  |   1.00 |     0.617     |
|    2.451  |   5.03  |   1.00 |     0.612     |
|    2.423  |   4.71  |   1.00 |     0.657     |
|    2.368  |   5.89  |   1.00 |     0.562     |
|    2.268  |   5.71  |   1.00 |     0.582     |
|    2.245  |   4.59  |   1.00 |     0.652     |
|    2.223  |   4.65  |   1.00 |     0.663     |
|    2.201  |   5.42  |   1.00 |     0.607     |
|    2.180  |   4.86  |   1.00 |     0.647     |
|    2.160  |   5.86  |   0.99 |     0.600     |
|    1.503  |   6.55  |   0.98 |     0.582     |
------------------------------------------------

 Possible reasons for the presence of the reported
 unexpected low or elevated mean intensity in
 a given resolution bin are : 
 - 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      : 1.57
      ( rms deviation   : 1.36 )
  mean bin completeness : 0.99
     ( rms deviation   : 0.01 )

 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  |   0.54  |   1.00 |     1.000     |
|    3.669  |   0.53  |   1.00 |     0.750     |
|    3.441  |   1.26  |   1.00 |     0.530     |
|    2.671  |   3.46  |   1.00 |     0.170     |
|    2.249  |   4.59  |   1.00 |     0.390     |
|    2.072  |   0.19  |   1.00 |     0.300     |
|    1.948  |   0.88  |   1.00 |     0.040     |
|    1.918  |   1.68  |   0.99 |     0.180     |
|    1.883  |   0.74  |   0.99 |     0.030     |
|    1.721  |   2.59  |   0.99 |     0.020     |
------------------------------------------------

 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 




Basic analyses completed

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



Using data between 10.00 to 0.00 Angstrom


 Largest patterson peak with length larger then 15 Angstrom 

 Frac. coord.        :  -0.495   -0.499    0.427
 Distance to origin  :  31.679
 Height (origin=100) :  19.554
 p_value(height)     :   1.057e-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  1.057e-02 
     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 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)
(-0.495,-0.499, 0.427 ) :   19.554   (1.057e-02)
(-0.477,-0.495, 0.270 ) :   10.672   (1.250e-01)


Wilson ratio and moments 

Acentric reflections 
   <I^2>/<I>^2    :26.641   (untwinned: 2.000; perfect twin 1.500)
   <F>^2/<F^2>    :0.646   (untwinned: 0.785; perfect twin 0.885)
   <|E^2 - 1|>    :1.053   (untwinned: 0.736; perfect twin 0.541)


Centric reflections 
   <I^2>/<I>^2    :55.241   (untwinned: 3.000; perfect twin 2.000)
   <F>^2/<F^2>    :0.522   (untwinned: 0.637; perfect twin 0.785)
   <|E^2 - 1|>    :1.418   (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 |   0.093 |    0.095 |  0.195 |   0.248 |
| 0.2 |   0.180 |    0.181 |  0.293 |   0.345 |
| 0.3 |   0.261 |    0.259 |  0.369 |   0.419 |
| 0.4 |   0.333 |    0.330 |  0.426 |   0.474 |
| 0.5 |   0.398 |    0.394 |  0.480 |   0.520 |
| 0.6 |   0.456 |    0.451 |  0.526 |   0.561 |
| 0.7 |   0.511 |    0.503 |  0.564 |   0.597 |
| 0.8 |   0.558 |    0.551 |  0.597 |   0.629 |
| 0.9 |   0.601 |    0.593 |  0.626 |   0.657 |
| 1.0 |   0.640 |    0.632 |  0.653 |   0.683 |
-----------------------------------------------
| Maximum deviation acentric      :  0.008    |
| Maximum deviation centric       :  0.053    |
|                                             |
| <NZ(obs)-NZ(twinned)>_acentric  : +0.004    |
| <NZ(obs)-NZ(twinned)>_centric   : -0.037    |
-----------------------------------------------


 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|   :0.496  (untwinned: 0.500; perfect twin: 0.375)
  Mean  L^2  :0.331  (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. 



------------------------------------------------------------------
Twin analyses summary 

 Twinning tests independent of twin laws 

 Ratio of moments of intensity 
   Intensity ratio                          : 26.641  
   Amplitude ratio                          : 0.646 
     Mahalanobis distance I and F ratio     : 489.108 

 L-test 
   mean |L|                                 : 0.496 
   mean L^2                                 : 0.331 
     Mahalanobis distance of L-test moments : 0.948 

 Detection of translational pseudo symmtery
   Patterson peak height                    : 19.554 (p_value: 1.057e-02)

 Mahalanobis distance: multidimensional equivalent of Z-score.
   Values of the Mahalanobis distance larger then 4 should be 
   seen as an indication that the data does not behave as 
   expected.

 Interpretation of results: 

 There seems to be a significant off-origin 
 peak in the Patterson. Check the Patterson 
 section of the logfile for details.
 This pseudo translation is also responsible for the large
 mahalanobis distance for the I and F ratio. 
 The data does not appear to be twinned

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


$TABLE: Intensity plots:
$GRAPHS
:Intensity plots 
:A:1,2,3,4:
$$
1/resol^2   <I>_smooth_approximation   <I>_via_binning   <I>_expected   $$ 
$$
0.010398   9613.085090   11651.460613   18253.223724
0.014398   9892.815058   8649.735157   14108.385171
0.018398   9799.310338   9698.565502   10441.341441
0.022398   10193.129197   8387.264513   9114.091716
0.026398   10742.025693   9801.639969   9206.326784
0.030398   11620.111899   11761.802109   10229.012429
0.034398   13048.849696   10568.892660   12531.385029
0.038398   14793.943758   11424.374630   16069.570127
0.042398   16402.590250   18959.091871   19951.656920
0.046398   17602.343787   18812.846048   23036.765990
0.050398   18418.899777   23392.852216   24683.616518
0.054398   19035.493373   14209.054054   24991.066283
0.058398   19608.270044   15548.108470   24524.531531
0.062398   20183.086647   23459.999044   23874.779647
0.066398   20722.517148   21573.970094   23362.199518
0.070398   21174.375169   20326.278152   22991.345469
0.074398   21515.291985   24622.582881   22583.150382
0.078398   21746.517312   24126.483473   21949.594772
0.082398   21860.087884   17464.798977   21008.642270
0.086398   21809.001636   24187.679162   19806.760135
0.090398   21505.534375   20876.676558   18472.726493
0.094398   20850.701995   21130.088058   17148.855879
0.098398   19779.555528   23787.530135   15938.313478
0.102398   18299.851596   21346.057933   14885.523646
0.106398   16506.347215   16918.130584   13986.032539
0.110398   14564.816140   11483.107952   13211.002880
0.114398   12672.427326   12381.207847   12530.823465
0.118398   11009.257997   9504.173816   11928.380896
0.122398   9697.229776   8485.985885   11400.331106
0.126398   8778.371139   7971.041261   10950.405156
0.130398   8216.640935   7886.556274   10580.818396
0.134398   7919.746664   8532.388507   10286.668804
0.138398   7771.975092   7689.924327   10055.361715
0.142398   7667.255161   6840.590138   9870.262267
0.146398   7533.360930   6746.450226   9716.082094
0.150398   7342.187225   8492.253994   9583.292951
0.154398   7105.793778   5838.216170   9469.803820
0.158398   6861.924570   7884.816219   9379.574292
0.162398   6654.983216   7058.417777   9319.098734
0.166398   6518.670586   5691.935127   9293.352389
0.170398   6464.974433   6108.143741   9302.735208
0.174398   6481.661102   6756.716392   9341.951669
0.178398   6537.714887   5285.043683   9400.944490
0.182398   6594.048356   7417.370336   9467.283040
0.186398   6615.730693   7268.360069   9529.015993
0.190398   6582.065212   6863.847392   9577.002188
0.194398   6491.890495   5586.971924   9606.060882
0.198398   6363.070853   6272.766029   9614.769765
0.202398   6226.797200   6370.292256   9604.202771
0.206398   6118.612785   5816.159543   9576.196563
0.210398   6068.735247   6163.689938   9531.798066
0.214398   6094.186712   5684.463431   9470.392150
0.218398   6194.570396   6313.342666   9389.718765
0.222398   6352.281177   6471.953914   9286.671581
0.226398   6536.803026   6696.152161   9158.526754
0.230398   6711.805089   5884.514600   9004.145420
0.234398   6843.198783   8629.983173   8824.741737
0.238398   6906.245888   5938.195594   8623.977504
0.242398   6890.179260   7580.165700   8407.370944
0.246398   6799.484654   6947.489421   8181.218239
0.250398   6651.808863   6604.526517   7951.361611
0.254398   6473.211976   5784.241436   7722.164545
0.258398   6292.009978   6095.073882   7495.974668
0.262398   6132.663310   6250.595123   7273.198978
0.266398   6011.040821   6466.810446   7052.934049
0.270398   5931.983910   5526.857525   6833.938341
0.274398   5889.523765   5568.267350   6615.645964
0.278398   5869.501962   6097.568973   6398.921434
0.282398   5853.842028   5748.881075   6186.337871
0.286398   5825.415277   5693.087619   5981.900245
0.290398   5772.386816   5552.848554   5790.290604
0.294398   5691.110407   6546.421843   5615.841859
0.298398   5587.007798   4958.961447   5461.517621
0.302398   5473.329940   5116.482522   5328.171628
0.306398   5368.151986   6198.685572   5214.285153
0.310398   5290.308243   4880.208066   5116.256139
0.314398   5255.161475   4924.870760   5029.172952
0.318398   5271.095426   5224.568023   4947.884588
0.322398   5337.433578   4588.142051   4868.107598
0.326398   5444.169331   5023.172177   4787.304436
0.330398   5573.514745   7144.914230   4705.127790
0.334398   5702.915462   5146.243580   4623.334382
0.338398   5808.908451   6481.622040   4545.201675
0.342398   5871.064873   6059.166969   4474.599629
0.346398   5875.280615   5884.453625   4414.948634
0.350398   5815.838504   5451.337720   4368.315705
0.354398   5695.928749   5325.606188   4334.860490
0.358398   5526.620436   6553.874406   4312.752023
0.362398   5324.564935   5782.256322   4298.559610
0.366398   5108.927565   4349.804678   4288.006262
0.370398   4898.150296   4792.112423   4276.888492
0.374398   4707.132970   3998.666647   4261.932293
0.378398   4545.295433   3978.857704   4241.378880
0.382398   4415.780808   4935.584896   4215.168302
0.386398   4315.826058   4511.454394   4184.694832
0.390398   4238.108317   3833.297119   4152.217960
0.394398   4172.715150   4671.380551   4120.099187
0.398398   4109.310352   4113.612690   4090.075592
0.402398   4039.081183   3971.351549   4062.766414
0.406398   3956.146245   3624.980598   4037.542338
0.410398   3858.248227   4270.655926   4012.786256
0.414398   3746.717169   3087.269549   3986.465199
0.418398   3625.831971   3626.597578   3956.844920
0.422398   3501.802822   3651.994446   3923.135119
0.426398   3381.630249   3634.466516   3885.867533
0.430398   3272.068484   2802.732048   3846.878853
0.434398   3178.846794   3162.941940   3808.878872
0.438398   3106.206877   3215.347442   3774.703215
0.442398   3056.724836   2180.529008   3746.447444
0.446398   3031.325823   3714.505717   3724.727131
0.450398   3029.381491   2985.713029   3708.290566
0.454398   3048.805054   2949.643801   3694.128030
0.458398   3086.113517   3263.864458   3678.092511
0.462398   3136.490159   2805.340052   3655.904151
0.466398   3193.928482   3203.754595   3624.293228
0.470398   3251.552070   3375.088468   3581.978787
0.474398   3302.174196   3507.049486   3530.202850
0.478398   3339.091578   3328.582254   3472.643273
0.482398   3357.017193   3493.577720   3414.688923
0.486398   3352.975248   3877.108354   3362.237758
0.490398   3326.936707   3092.021683   3320.322307
0.494398   3281.988175   2840.029384   3291.933498
0.498398   3223.907577   3486.033982   3277.377112
0.502398   3160.154402   2776.666913   3274.359465
0.506398   3098.439606   3214.231898   3278.792863
0.510398   3045.177546   2922.195019   3286.093712
0.514398   3004.195691   2964.453885   3292.582968
0.518398   2976.055403   3139.649472   3296.546565
0.522398   2958.210386   3259.015613   3298.600103
0.526398   2946.020111   2483.085856   3301.213608
0.530398   2934.393319   2646.897148   3307.531880
0.534398   2919.629401   2924.807645   3319.886558
0.538398   2900.920657   2916.070548   3338.544616
0.542398   2881.022909   3158.255196   3361.206743
0.546398   2865.803377   2943.304600   3383.543322
0.550398   2862.692241   2673.843226   3400.689174
0.554398   2878.413507   2767.678717   3409.225796
0.558398   2916.643204   2943.228926   3408.907884
0.562398   2976.338234   2884.204194   3403.368115
0.566398   3051.340386   2888.935116   3399.317824
0.570398   3131.501820   3149.548211   3404.298507
0.574398   3205.095161   3784.964465   3423.661593
0.578398   3261.818994   3758.255259   3457.917796
0.582398   3295.458397   2966.400439   3501.666773
0.586398   3305.332252   3246.041758   3544.868542
0.590398   3296.068234   3151.845219   3576.324952
0.594398   3275.868185   2831.070209   3588.201650
0.598398   3254.019490   3613.471610   3579.691609
0.602398   3238.694991   3006.812047   3557.939146
0.606398   3235.876602   3468.563794   3535.308895
0.610398   3249.560181   3257.191637   3523.771116
0.614398   3282.546165   3237.587014   3528.891114
0.618398   3336.589076   2966.969836   3546.701055
0.622398   3410.949179   3514.855269   3565.823798
0.626398   3499.603022   3526.929397   3574.569887
0.630398   3589.051226   3959.099140   3569.401938
0.634398   3659.698611   4218.960461   3559.155658
0.638398   3692.858587   3399.127205   3560.743165
0.642398   3681.954897   3702.933076   3587.266546
0.646398   3641.663550   2995.346771   3636.209658
0.650398   3606.016337   3811.921619   3688.544579
0.654398   3610.347991   3361.761434   3723.979674
0.658398   3664.246363   3932.922706   3743.060358
0.662398   3737.438677   3730.652010   3773.116937
0.666398   3781.771544   3814.424434   3839.892771
0.670398   3782.403316   4096.810496   3921.217510
0.674398   3777.949099   3506.994860   3942.642733
0.678398   3784.450128   4289.117033   3864.042869
0.682398   3721.298446   3618.223757   3786.693092
0.686398   3651.296217   3017.714088   3859.278330
0.689986   3578.408210   3540.753384   3741.850572
$$


$TABLE: Z scores and completeness:
$GRAPHS
:Data sanity and completeness check 
:A:1,2,3:
$$
1/resol^2   Z_score   Completeness   $$ 
$$
0.010398   2.384430   1.000000
0.014398   2.883090   1.000000
0.018398   0.400197   1.000000
0.022398   0.444190   1.000000
0.026398   0.323003   1.000000
0.030398   0.780765   1.000000
0.034398   1.074989   1.000000
0.038398   2.274508   1.000000
0.042398   0.320590   1.000000
0.046398   1.395779   1.000000
0.050398   0.354139   1.000000
0.054398   4.264147   1.000000
0.058398   3.801951   1.000000
0.062398   0.128488   1.000000
0.066398   0.538707   1.000000
0.070398   0.942883   1.000000
0.074398   0.526860   1.000000
0.078398   0.594389   1.000000
0.082398   1.548626   1.000000
0.086398   1.261668   1.000000
0.090398   0.856787   1.000000
0.094398   1.339930   1.000000
0.098398   2.417093   1.000000
0.102398   2.068122   1.000000
0.106398   1.439606   1.000000
0.110398   1.170805   1.000000
0.114398   0.089768   1.000000
0.118398   1.972118   1.000000
0.122398   2.635030   1.000000
0.126398   2.797426   1.000000
0.130398   2.621774   1.000000
0.134398   1.641986   1.000000
0.138398   2.484155   1.000000
0.142398   3.456062   1.000000
0.146398   3.588510   1.000000
0.150398   1.085318   1.000000
0.154398   4.622483   1.000000
0.158398   1.538260   0.985294
0.162398   2.595994   1.000000
0.166398   5.026972   1.000000
0.170398   4.707172   1.000000
0.174398   3.241624   1.000000
0.178398   5.894879   1.000000
0.182398   2.458863   1.000000
0.186398   2.542917   1.000000
0.190398   3.338759   1.000000
0.194398   5.714543   1.000000
0.198398   4.588329   1.000000
0.202398   4.646915   1.000000
0.206398   5.424063   1.000000
0.210398   4.857777   1.000000
0.214398   5.860200   0.987805
0.218398   3.837842   0.984615
0.222398   3.971688   1.000000
0.226398   3.361963   1.000000
0.230398   4.435470   1.000000
0.234398   0.188476   1.000000
0.238398   3.969658   1.000000
0.242398   1.071720   1.000000
0.246398   1.598217   1.000000
0.250398   1.822496   1.000000
0.254398   3.049377   0.988506
0.258398   2.033125   1.000000
0.262398   1.471738   1.000000
0.266398   0.878018   1.000000
0.270398   2.039085   0.987342
0.274398   1.682276   0.988235
0.278398   0.423697   0.987013
0.282398   0.741597   0.990000
0.286398   0.460810   0.955056
0.290398   0.413040   0.979592
0.294398   1.352287   0.989247
0.298398   0.862829   0.986667
0.302398   0.416322   1.000000
0.306398   1.549876   0.989796
0.310398   0.434549   1.000000
0.314398   0.209936   1.000000
0.318398   0.446682   0.973333
0.322398   0.607446   1.000000
0.326398   0.440295   1.000000
0.330398   3.401720   0.990196
0.334398   1.043707   0.981982
0.338398   2.587669   0.987013
0.342398   2.460900   0.967742
0.346398   2.716070   1.000000
0.350398   1.895651   0.989362
0.354398   1.715422   1.000000
0.358398   3.500276   1.000000
0.362398   2.283229   0.987805
0.366398   0.139666   0.990291
0.370398   1.075734   0.972222
0.374398   0.622312   0.989583
0.378398   0.657004   0.963636
0.382398   1.424109   0.980198
0.386398   0.731159   0.946903
0.390398   0.787144   1.000000
0.394398   1.148790   1.000000
0.398398   0.058281   0.982301
0.402398   0.230155   0.990826
0.406398   1.115348   1.000000
0.410398   0.548527   0.977778
0.414398   2.752784   0.971698
0.418398   0.857816   0.970297
0.422398   0.768262   0.967742
0.426398   0.692750   0.991071
0.430398   3.450402   1.000000
0.434398   1.917928   0.990000
0.438398   1.804248   0.984252
0.442398   6.547543   0.982759
0.446398   0.026390   0.972222
0.450398   2.230224   0.981818
0.454398   2.159795   1.000000
0.458398   1.154563   0.981651
0.462398   2.800455   1.000000
0.466398   1.209424   0.991150
0.470398   0.543120   0.979592
0.474398   0.061665   0.981132
0.478398   0.443205   0.992248
0.482398   0.222800   1.000000
0.486398   1.369405   1.000000
0.490398   0.751746   0.984127
0.494398   1.443669   0.990000
0.498398   0.578072   0.973214
0.502398   1.717560   0.991935
0.506398   0.204548   0.971223
0.510398   1.111207   0.980769
0.514398   1.007185   0.981308
0.518398   0.473106   0.973451
0.522398   0.123234   1.000000
0.526398   3.029982   0.973451
0.530398   2.391950   0.951613
0.534398   1.299746   0.966667
0.538398   1.281100   0.951456
0.542398   0.649938   0.979021
0.546398   1.379336   0.968000
0.550398   2.339884   0.991150
0.554398   2.086725   0.968750
0.558398   1.422972   0.982759
0.562398   1.607299   0.965217
0.566398   1.683821   0.985294
0.570398   0.770380   0.977612
0.574398   0.887845   0.983193
0.578398   0.726064   1.000000
0.582398   1.333474   1.000000
0.586398   0.694651   0.976378
0.590398   0.966985   0.976562
0.594398   1.732235   0.981132
0.598398   0.076914   0.960265
0.602398   1.391787   0.984496
0.606398   0.164373   0.984375
0.610398   0.716310   0.992537
0.614398   0.765054   0.958678
0.618398   1.640670   0.992188
0.622398   0.130035   0.970149
0.626398   0.112839   0.972477
0.630398   0.929202   0.978571
0.634398   1.467465   0.984496
0.638398   0.416127   0.964286
0.642398   0.273489   0.955556
0.646398   1.567195   0.954955
0.650398   0.272736   0.962963
0.654398   0.802874   0.991379
0.658398   0.385002   0.971223
0.662398   0.082882   0.986928
0.666398   0.045075   0.957447
0.670398   0.300439   1.000000
0.674398   0.944856   0.978102
0.678398   0.922422   0.950704
0.682398   0.362853   0.963768
0.686398   2.032572   0.992000
0.689986   0.370129   0.945455
$$


$TABLE: <I/sigma_I>:
$GRAPHS
:Signal to noise 
:N:1,2:
$$
1/resol^2   <I/sigma_I>;_Signal_to_noise   $$ 
$$
0.004646   32.353156
0.008646   39.886576
0.012646   48.378826
0.016646   49.252161
0.020646   54.092620
0.024646   50.054520
0.028646   53.688730
0.032646   57.626510
0.036646   56.441544
0.040646   55.875783
0.044646   51.523622
0.048646   54.159146
0.052646   57.704681
0.056646   55.227255
0.060646   53.834892
0.064646   56.900398
0.068646   55.359846
0.072646   57.618456
0.076646   60.306407
0.080646   56.193090
0.084646   58.404646
0.088646   58.584309
0.092646   60.314551
0.096646   61.059075
0.100646   62.334178
0.104646   57.067475
0.108646   61.087905
0.112646   62.709693
0.116646   62.598823
0.120646   61.273952
0.124646   65.055754
0.128646   65.540280
0.132646   62.959686
0.136646   64.205902
0.140646   65.993355
0.144646   65.485666
0.148646   65.559484
0.152646   66.746014
0.156646   64.823357
0.160646   65.605798
0.164646   65.947216
0.168646   62.401345
0.172646   65.534873
0.176646   65.627926
0.180646   64.349443
0.184646   65.759038
0.188646   63.296962
0.192646   65.437161
0.196646   66.270484
0.200646   64.822856
0.204646   66.172430
0.208646   63.802394
0.212646   63.444070
0.216646   68.193629
0.220646   62.292494
0.224646   66.090251
0.228646   65.393140
0.232646   63.505106
0.236646   66.272256
0.240646   63.261335
0.244646   65.192306
0.248646   63.389573
0.252646   53.180563
0.256646   54.437531
0.260646   52.328556
0.264646   52.666511
0.268646   51.123783
0.272646   49.423635
0.276646   51.478706
0.280646   48.627004
0.284646   51.108162
0.288646   52.815730
0.292646   53.715349
0.296646   52.662610
0.300646   54.142246
0.304646   50.122278
0.308646   54.185808
0.312646   47.482220
0.316646   38.656193
0.320646   38.673225
0.324646   38.981576
0.328646   39.247248
0.332646   38.275294
0.336646   38.748816
0.340646   37.676586
0.344646   37.120810
0.348646   39.298137
0.352646   37.610996
0.356646   37.081530
0.360646   38.701762
0.364646   37.723145
0.368646   38.525253
0.372646   38.654364
0.376646   36.352444
0.380646   38.054273
0.384646   37.925129
0.388646   37.096738
0.392646   38.757805
0.396646   38.079828
0.400646   37.859390
0.404646   37.422315
0.408646   38.796309
0.412646   36.975484
0.416646   36.621804
0.420646   38.798683
0.424646   36.060035
0.428646   35.809559
0.432646   36.660779
0.436646   34.994105
0.440646   36.686408
0.444646   35.320652
0.448646   36.499413
0.452646   36.179564
0.456646   36.823512
0.460646   36.297737
0.464646   33.629415
0.468646   37.121694
0.472646   36.247552
0.476646   35.656085
0.480646   35.574167
0.484646   35.050728
0.488646   35.282121
0.492646   36.201140
0.496646   31.464087
0.500646   29.582659
0.504646   29.463742
0.508646   28.909858
0.512646   29.963887
0.516646   29.035129
0.520646   29.633546
0.524646   30.163220
0.528646   28.139495
0.532646   28.859758
0.536646   29.394233
0.540646   28.346418
0.544646   28.659086
0.548646   25.306557
0.552646   21.325422
0.556646   21.338811
0.560646   21.497043
0.564646   21.677215
0.568646   21.213147
0.572646   21.253574
0.576646   21.360593
0.580646   21.276040
0.584646   20.848520
0.588646   21.374156
0.592646   20.304114
0.596646   21.136264
0.600646   20.482342
0.604646   21.309365
0.608646   21.635091
0.612646   21.529166
0.616646   20.129676
0.620646   21.289621
0.624646   20.246741
0.628646   21.269023
0.632646   21.028697
0.636646   21.120858
0.640646   20.854599
0.644646   21.621418
0.648646   20.368158
0.652646   22.632615
0.656646   21.817333
0.660646   21.474961
0.664646   21.975270
0.668646   21.734190
0.672646   21.491978
0.676646   22.267501
0.680646   21.093794
0.684646   22.062133
0.688646   21.668795
0.692646   21.870736
0.696646   22.004545
0.700646   22.179646
0.704646   21.429509
0.708646   22.249479
0.712646   21.472220
0.716646   22.174790
0.720646   21.584062
0.724646   21.001836
0.728646   19.905883
0.732646   20.812514
0.736646   21.062728
0.740646   22.144272
0.744646   20.632204
0.748646   21.598840
0.752646   20.817947
0.756646   21.101714
0.760646   20.192013
0.764646   19.962599
0.768646   21.291181
0.772646   19.879187
0.776646   21.217550
0.780646   20.450087
0.784646   20.050846
0.788646   20.803274
0.792646   19.900656
0.796646   18.677773
0.800646   19.282021
0.804646   19.409130
0.808646   19.819259
0.812646   18.208880
0.816646   19.342320
0.820646   18.911974
0.824646   19.167444
0.828646   19.228855
0.832646   18.571178
0.836646   18.485768
0.840646   18.749945
0.844646   19.404237
0.848646   18.790527
0.852646   18.626671
0.856646   19.163435
0.860646   18.550111
0.864646   18.882196
0.868646   17.911212
0.872646   18.349299
0.876646   18.006728
0.880646   17.905667
0.884646   17.393930
0.888646   17.972565
0.892646   16.953400
0.896646   18.596180
0.900646   17.766327
0.904646   16.782400
0.908646   17.924906
0.912646   16.705488
0.916646   15.684987
0.920646   16.665667
0.924646   16.081788
0.928646   16.518136
0.932646   16.026268
0.936646   15.575565
0.940646   16.679384
0.944646   14.667289
0.948646   15.533376
0.952646   15.462595
0.956646   15.920936
0.960646   15.486724
0.964646   14.909082
0.968646   14.174582
0.972646   15.093222
0.976646   15.998118
0.980646   14.934993
0.984646   15.166750
0.988646   15.122692
0.992646   14.005284
0.996646   14.027807
1.000646   13.793469
1.004646   14.993924
1.008646   13.315979
1.012646   13.396445
1.016646   13.297168
1.020646   12.627835
1.024646   13.701902
1.028646   12.588211
1.032646   13.502124
1.036646   14.414975
1.040646   13.173271
1.044646   12.848770
1.048646   13.236019
1.052646   13.356697
1.056646   11.870536
1.060646   12.238964
1.064646   12.440920
1.068646   11.706513
1.072646   11.691118
1.076646   12.235880
1.080646   12.470146
1.084646   11.668183
1.088646   11.528245
1.092646   11.138620
1.096646   11.874046
1.100646   11.649568
1.104646   10.531260
1.108646   11.426315
1.112646   10.946941
1.116646   11.132178
1.120646   9.680352
1.124646   10.399862
1.128646   10.540538
1.132646   10.658207
1.136646   10.547672
1.140646   9.634978
1.144646   10.736923
1.148646   10.982634
1.152646   10.609488
1.156646   9.806463
1.160646   9.949538
1.164646   10.181825
1.168646   9.308321
1.172646   9.441840
1.176646   8.463019
1.180646   9.163745
1.184646   9.563938
1.188646   9.710872
1.192646   9.701224
1.196646   9.360684
1.200646   8.607727
1.204646   8.777512
1.208646   8.963155
1.212646   9.462561
1.216646   9.769645
1.220646   8.662950
1.224646   8.017179
1.228646   8.736420
1.232646   7.735949
1.236646   7.875187
1.240646   8.077991
1.244646   8.471253
1.248646   8.252254
1.252646   8.314276
1.256646   8.620380
1.260646   9.696186
1.264646   9.058977
1.268646   8.748993
1.272646   8.480931
1.276646   8.402383
1.280646   7.215807
1.284646   8.854172
1.288646   8.275061
1.292646   7.775706
1.296646   6.899134
1.300646   7.742888
1.304646   6.912619
1.308646   7.738903
1.312646   7.588142
1.316646   7.811258
1.320646   6.126628
1.324646   7.771854
1.328646   6.813420
1.332646   6.810659
1.336646   6.891192
1.340646   7.422932
1.344646   6.684168
1.348646   7.111203
1.352646   6.503098
1.356646   6.201818
1.360646   7.213981
1.364646   7.674467
1.368646   5.931579
1.372646   6.084832
1.376646   6.182587
1.380646   5.043680
1.384646   6.798441
1.388646   5.054730
1.392646   5.500301
1.396646   6.247260
1.400646   5.205637
1.404646   4.561249
1.408646   5.102993
1.412646   5.872127
1.416646   5.361096
1.420646   4.740129
1.424646   4.859984
1.428646   4.684692
1.432646   5.249780
1.436646   4.805076
1.440646   4.038503
1.444646   4.187966
1.448646   4.488897
1.452646   4.304309
$$


$TABLE: NZ test:
$GRAPHS
:NZ test, acentric and centric data 
:A:1,2,3,4,5:
$$
z   Acentric_observed   Acentric_untwinned   Centric_observed   Centric_untwinned   $$ 
$$
0.000000   0.000000   0.000000   0.000000   0.000000
0.100000   0.092632   0.095200   0.195052   0.248100
0.200000   0.179517   0.181300   0.292816   0.345300
0.300000   0.261484   0.259200   0.368696   0.418700
0.400000   0.333325   0.329700   0.425547   0.473800
0.500000   0.398342   0.393500   0.480257   0.520500
0.600000   0.455849   0.451200   0.526166   0.561400
0.700000   0.510616   0.503400   0.563749   0.597200
0.800000   0.557898   0.550700   0.597050   0.628900
0.900000   0.600949   0.593400   0.625595   0.657200
1.000000   0.639524   0.632100   0.652950   0.683300
$$


$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   0.006463   0.000000   0.000000
0.020000   0.026551   0.020000   0.029996
0.040000   0.047478   0.040000   0.059968
0.060000   0.068125   0.060000   0.089892
0.080000   0.087821   0.080000   0.119744
0.100000   0.107434   0.100000   0.149500
0.120000   0.125675   0.120000   0.179136
0.140000   0.145035   0.140000   0.208628
0.160000   0.165907   0.160000   0.237952
0.180000   0.186694   0.180000   0.267084
0.200000   0.206782   0.200000   0.296000
0.220000   0.226562   0.220000   0.324676
0.240000   0.245307   0.240000   0.353088
0.260000   0.265982   0.260000   0.381212
0.280000   0.285594   0.280000   0.409024
0.300000   0.305291   0.300000   0.436500
0.320000   0.325854   0.320000   0.463616
0.340000   0.344403   0.340000   0.490348
0.360000   0.364323   0.360000   0.516672
0.380000   0.384075   0.380000   0.542564
0.400000   0.403967   0.400000   0.568000
0.420000   0.424391   0.420000   0.592956
0.440000   0.443919   0.440000   0.617408
0.460000   0.463308   0.460000   0.641332
0.480000   0.483675   0.480000   0.664704
0.500000   0.504826   0.500000   0.687500
0.520000   0.524802   0.520000   0.709696
0.540000   0.544498   0.540000   0.731268
0.560000   0.564530   0.560000   0.752192
0.580000   0.583331   0.580000   0.772444
0.600000   0.603531   0.600000   0.792000
0.620000   0.622444   0.620000   0.810836
0.640000   0.641832   0.640000   0.828928
0.660000   0.662367   0.660000   0.846252
0.680000   0.681840   0.680000   0.862784
0.700000   0.701508   0.700000   0.878500
0.720000   0.720505   0.720000   0.893376
0.740000   0.740061   0.740000   0.907388
0.760000   0.759170   0.760000   0.920512
0.780000   0.779146   0.780000   0.932724
0.800000   0.799905   0.800000   0.944000
0.820000   0.820189   0.820000   0.954316
0.840000   0.839773   0.840000   0.963648
0.860000   0.861819   0.860000   0.971972
0.880000   0.881739   0.880000   0.979264
0.900000   0.901155   0.900000   0.985500
0.920000   0.921383   0.920000   0.990656
0.940000   0.941835   0.940000   0.994708
0.960000   0.962454   0.960000   0.997632
0.980000   0.981339   0.980000   0.999404
$$