#############################################################
##                        mmtbx.xtriage                    ##
##                                                         ##
##      P.H. Zwart, R.W. Grosse-Kunstleve & P.D. Adams     ##
##                                                         ##
#############################################################
Date 2005-09-01 Time 15:43:50 PDT -0700


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


Effective parameters: 
xtriage.input {
  basic {
    n_residues = None
    n_bases = 1
    n_copies_per_asu = None
    n_terms = None
  }
  analyses {
    verbose = 1
    log = "1dpl_nuc.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
----------------------------------------------------------------
| Copies | Solvent content | Matthews Coef. | P(solvent cont.) |
|--------|-----------------|----------------|------------------|
|      1 |      0.969      |     39.677     |       0.000      |
|      2 |      0.938      |     19.839     |       0.000      |
|      3 |      0.907      |     13.226     |       0.000      |
|      4 |      0.876      |      9.919     |       0.001      |
|      5 |      0.845      |      7.935     |       0.001      |
|      6 |      0.814      |      6.613     |       0.003      |
|      7 |      0.783      |      5.668     |       0.006      |
|      8 |      0.752      |      4.960     |       0.011      |
|      9 |      0.721      |      4.409     |       0.020      |
|     10 |      0.690      |      3.968     |       0.030      |
|     11 |      0.659      |      3.607     |       0.043      |
|     12 |      0.628      |      3.306     |       0.057      |
|     13 |      0.597      |      3.052     |       0.073      |
|     14 |      0.566      |      2.834     |       0.092      |
|     15 |      0.535      |      2.645     |       0.110      |
|     16 |      0.504      |      2.480     |       0.121      |
|     17 |      0.473      |      2.334     |       0.118      |
|     18 |      0.442      |      2.204     |       0.102      |
|     19 |      0.411      |      2.088     |       0.078      |
|     20 |      0.380      |      1.984     |       0.054      |
|     21 |      0.349      |      1.889     |       0.034      |
|     22 |      0.318      |      1.804     |       0.019      |
|     23 |      0.287      |      1.725     |       0.010      |
|     24 |      0.256      |      1.653     |       0.006      |
|     25 |      0.225      |      1.587     |       0.003      |
|     26 |      0.194      |      1.526     |       0.002      |
|     27 |      0.164      |      1.470     |       0.002      |
|     28 |      0.133      |      1.417     |       0.001      |
|     29 |      0.102      |      1.368     |       0.001      |
|     30 |      0.071      |      1.323     |       0.000      |
|     31 |      0.040      |      1.280     |       0.001      |
|     32 |      0.009      |      1.240     |       0.001      |
----------------------------------------------------------------
|              Best guess :   16  copies in the asu            |
----------------------------------------------------------------


Maximum likelihood isotropic Wilson scaling 
ML estimate of overall B value of 1dpl.mtz:F,SIGF:
 7.14 A**(-2)
Estimated -log of scale factor of 1dpl.mtz:F,SIGF:
 0.62


Maximum likelihood anisotropic Wilson scaling 
ML estimate of overall B_cart value of 1dpl.mtz:F,SIGF:
 7.63,  0.00,  0.00
        6.64, -0.00
               7.22
Equivalent representation as U_cif: 
 0.10, -0.00, -0.00
        0.08,  0.00
               0.09

ML estimate of  -log of scale factor of 1dpl.mtz:F,SIGF:
 0.62
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> |
------------------------------------------------
------------------------------------------------

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      : 0.69
      ( rms deviation   : 0.53 )
  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  |   0.46  |   1.00 |     1.000     |
|    3.669  |   0.13  |   1.00 |     0.750     |
|    3.441  |   0.16  |   1.00 |     0.530     |
|    2.671  |   1.64  |   1.00 |     0.170     |
|    2.249  |   0.91  |   1.00 |     0.390     |
|    2.072  |   1.24  |   1.00 |     0.300     |
|    1.948  |   0.13  |   1.00 |     0.040     |
|    1.918  |   0.95  |   0.99 |     0.180     |
|    1.883  |   0.65  |   0.99 |     0.030     |
|    1.721  |   0.31  |   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) :  19.552
 p_value(height)     :   1.058e-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  1.058e-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 ) :   19.552   (1.058e-02)
(-0.477,-0.495, 0.270 ) :   10.669   (1.251e-01)


Wilson ratio and moments 

Acentric reflections 
   <I^2>/<I>^2    :22.767   (untwinned: 2.000; perfect twin 1.500)
   <F>^2/<F^2>    :0.653   (untwinned: 0.785; perfect twin 0.885)
   <|E^2 - 1|>    :1.035   (untwinned: 0.736; perfect twin 0.541)


Centric reflections 
   <I^2>/<I>^2    :50.385   (untwinned: 3.000; perfect twin 2.000)
   <F>^2/<F^2>    :0.528   (untwinned: 0.637; perfect twin 0.785)
   <|E^2 - 1|>    :1.395   (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 |   0.092 |    0.095 |  0.195 |   0.248 |
| 0.2 |   0.180 |    0.181 |  0.293 |   0.345 |
| 0.3 |   0.261 |    0.259 |  0.368 |   0.419 |
| 0.4 |   0.334 |    0.330 |  0.426 |   0.474 |
| 0.5 |   0.399 |    0.394 |  0.481 |   0.520 |
| 0.6 |   0.456 |    0.451 |  0.526 |   0.561 |
| 0.7 |   0.510 |    0.503 |  0.563 |   0.597 |
| 0.8 |   0.558 |    0.551 |  0.598 |   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                          : 22.767  
   Amplitude ratio                          : 0.653 
     Mahalanobis distance I and F ratio     : 412.262 

 L-test 
   mean |L|                                 : 0.496 
   mean L^2                                 : 0.331 
     Mahalanobis distance of L-test moments : 0.945 

 Detection of translational pseudo symmtery
   Patterson peak height                    : 19.552 (p_value: 1.058e-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   11954.740323   14470.912968   16128.885509
0.014398   12324.806127   10760.369721   16596.081321
0.018398   12215.785079   12079.408136   14972.033835
0.022398   12724.660193   10459.648060   14247.424875
0.026398   13428.699462   12244.380964   16498.022487
0.030398   14545.235215   14706.566493   19596.494739
0.034398   16356.319109   13236.774473   21332.295830
0.038398   18569.181557   14324.550852   21717.843968
0.042398   20613.683831   23809.537595   22059.888260
0.046398   22146.619445   23654.745903   23295.969876
0.050398   23201.111848   29449.727076   25330.160547
0.054398   24008.728747   17913.376778   27423.418323
0.058398   24765.761996   19627.149276   28907.843698
0.062398   25528.272155   29670.884791   29611.640265
0.066398   26247.036058   27320.960907   29829.904137
0.070398   26854.997049   25771.206508   30015.664556
0.074398   27322.589011   31268.895361   30458.113542
0.078398   27651.892046   30681.285130   31126.498183
0.082398   27832.894527   22230.838788   31714.010253
0.086398   27804.978201   30843.746359   31809.309548
0.090398   27454.625616   26652.349704   31087.777149
0.094398   26653.277664   27019.367772   29437.893162
0.098398   25315.728246   30449.842896   26988.310903
0.102398   23450.179081   27369.612644   24048.434075
0.106398   21177.031106   21722.913900   21002.700330
0.110398   18708.670972   14760.560867   18203.334971
0.114398   16298.661907   15947.019394   15894.368343
0.118398   14179.286347   12253.765254   14180.872995
0.122398   12508.436198   10956.619146   13040.080322
0.126398   11341.279580   10301.455989   12360.146300
0.130398   10632.289652   10204.788266   11988.972241
0.134398   10263.152151   11063.210756   11778.095139
0.138398   10085.031531   9978.357414   11612.491198
0.142398   9961.288434   8890.133721   11423.495799
0.146398   9798.860501   8777.694921   11187.055474
0.150398   9561.683164   11065.605575   10912.350167
0.154398   9265.680381   7616.914579   10626.493483
0.158398   8960.066551   10293.722509   10360.109903
0.162398   8702.683266   9232.834185   10136.861450
0.166398   8537.426846   7455.651396   9968.133856
0.170398   8479.886983   8017.773884   9852.559027
0.174398   8514.034651   8875.575265   9779.068163
0.178398   8599.280252   6951.459724   9731.761301
0.182398   8684.445078   9768.440283   9694.942627
0.186398   8723.762539   9586.880119   9657.050993
0.190398   8690.109663   9064.516406   9612.752527
0.194398   8582.011589   7389.750549   9563.022141
0.198398   8423.032043   8305.965931   9513.521869
0.202398   8254.331112   8453.348514   9471.919748
0.206398   8122.878519   7723.834924   9444.948476
0.210398   8068.691357   8196.273163   9435.973862
0.214398   8114.407150   7571.087792   9443.653066
0.218398   8259.634840   8418.150419   9461.961218
0.222398   8481.152216   8635.478092   9481.520094
0.226398   8738.523306   8950.458329   9491.848811
0.230398   8983.458736   7879.461529   9483.941865
0.234398   9170.501084   11571.923069   9452.510214
0.238398   9266.503604   7974.518357   9397.310651
0.242398   9256.846416   10185.393007   9323.215410
0.246398   9147.233518   9354.050242   9238.984309
0.250398   8960.994271   8900.832912   9155.022592
0.254398   8732.817293   7806.570894   9080.663038
0.258398   8500.558737   8241.596330   9021.639711
0.262398   8297.060942   8455.320974   8978.391258
0.266398   8143.764763   8764.611757   8945.648992
0.270398   8047.371408   7495.804017   8913.469977
0.274398   8000.052234   7568.738665   8869.535460
0.278398   7982.898586   8299.947612   8802.228490
0.282398   7971.623565   7836.046448   8703.802746
0.286398   7943.107671   7766.058834   8572.905435
0.290398   7881.289006   7584.465884   8415.834328
0.294398   7781.131114   8954.587515   8246.168851
0.298398   7649.885984   6795.981100   8082.761929
0.302398   7505.488151   7019.475120   7946.437407
0.306398   7372.531834   8513.989126   7856.028936
0.310398   7276.770074   6717.261082   7824.556000
0.314398   7239.341804   6785.665695   7856.325343
0.318398   7271.938886   7211.254256   7945.571635
0.322398   7373.884992   6340.474879   8076.945957
0.326398   7531.674382   6950.226762   8227.788669
0.330398   7721.006590   9904.211030   8371.762878
0.334398   7910.859377   7143.436099   8483.151701
0.338398   8068.763534   9013.980481   8540.993634
0.342398   8166.246982   8426.759651   8532.271776
0.346398   8183.430003   8205.703547   8453.574211
0.350398   8111.963139   7608.557899   8310.960804
0.354398   7955.852182   7439.582359   8118.137991
0.358398   7730.133813   9173.925218   7893.380358
0.362398   7457.765967   8098.768031   7655.875513
0.366398   7165.403080   6100.931789   7422.258650
0.370398   6878.885398   6742.797174   7204.029047
0.374398   6619.263095   5626.839530   7006.321900
0.378398   6400.013460   5606.590018   6828.195488
0.382398   6225.835604   6968.265543   6664.255743
0.386398   6093.083329   6372.315254   6507.152389
0.390398   5991.589770   5428.738712   6350.305386
0.394398   5907.405519   6618.302611   6190.194649
0.398398   5825.854025   5834.924276   6027.672879
0.402398   5734.316989   5642.660099   5868.010045
0.406398   5624.284309   5150.839692   5719.689757
0.410398   5492.401855   6079.759185   5592.280003
0.414398   5340.477379   4403.050649   5493.922916
0.418398   5174.609784   5180.703667   5429.078519
0.422398   5003.749048   5224.828180   5397.094459
0.426398   4838.050346   5211.534469   5391.972280
0.430398   4687.354751   4019.924947   5403.408478
0.434398   4560.029409   4541.218990   5418.875349
0.438398   4462.265497   4620.539760   5426.248574
0.442398   4397.801485   3141.531877   5416.349407
0.446398   4367.946300   5357.465674   5384.785267
0.450398   4371.742999   4305.809326   5332.642132
0.454398   4406.141313   4266.295321   5265.865763
0.458398   4466.121449   4728.138930   5193.497190
0.462398   4544.802765   4065.211721   5125.218641
0.466398   4633.644907   4649.554024   5068.843768
0.470398   4722.876419   4907.776237   5028.401837
0.474398   4802.251211   5104.873427   5003.311287
0.478398   4862.140896   4852.143442   4988.849659
0.482398   4894.844904   5097.738026   4977.777759
0.486398   4895.879140   5667.718244   4962.658290
0.490398   4864.930308   4525.378839   4938.211343
0.494398   4806.171094   4164.654505   4903.029847
0.498398   4727.735060   5111.302641   4860.149405
0.502398   4640.335781   4080.417756   4816.287538
0.506398   4555.241404   4728.075033   4779.950677
0.510398   4482.022768   4304.281204   4758.944207
0.514398   4426.615522   4373.847546   4758.009533
0.518398   4390.223919   4637.261581   4777.289788
0.522398   4369.427707   4819.801777   4812.090256
0.526398   4357.558616   3677.280450   4854.015126
0.530398   4347.057130   3924.618281   4893.144328
0.534398   4332.200963   4341.602781   4920.596312
0.538398   4311.416422   4341.735405   4930.713109
0.542398   4288.418974   4704.737876   4922.246407
0.546398   4271.701561   4386.577719   4898.275153
0.550398   4272.348800   3992.558431   4865.023746
0.554398   4300.683622   4139.047794   4830.110912
0.558398   4362.689290   4406.700941   4800.896227
0.562398   4457.336100   4320.006004   4783.438476
0.566398   4575.778043   4342.496972   4782.194311
0.570398   4702.873800   4737.686956   4800.141784
0.574398   4820.755513   5693.995958   4838.745602
0.578398   4913.447566   5665.400372   4897.280018
0.582398   4971.093375   4472.327075   4971.525883
0.586398   4992.390458   4905.631611   5052.570365
0.590398   4984.416226   4767.709771   5126.970888
0.594398   4959.987254   4295.796836   5179.454251
0.598398   4933.672775   5493.933783   5198.348531
0.602398   4918.132286   4568.368187   5182.261573
0.606398   4922.226530   5289.002550   5144.841655
0.610398   4951.332793   4959.240587   5113.882557
0.614398   5008.888794   4940.246563   5122.556584
0.618398   5097.173566   4537.176614   5194.339241
0.622398   5215.539982   5379.911160   5327.953946
0.626398   5356.108685   5406.219849   5491.678210
0.630398   5499.712798   6071.857807   5634.429809
0.634398   5616.926225   6477.972319   5712.653559
0.638398   5678.063559   5229.967059   5719.688333
0.642398   5670.779820   5715.674333   5695.659004
0.646398   5615.825010   4625.862646   5701.223437
0.650398   5566.064023   5890.433676   5763.065295
0.654398   5578.851694   5202.339687   5833.151897
0.658398   5671.533109   6090.520322   5817.552679
0.662398   5795.796097   5784.334847   5686.859540
0.666398   5871.930153   5931.391281   5575.696785
0.670398   5875.553811   6371.333474   5699.870482
0.674398   5874.827086   5463.080736   6044.649597
0.678398   5898.548573   6694.434650   6191.528600
0.682398   5800.827756   5643.784812   5887.811294
0.686398   5696.537483   4721.720136   5754.289092
0.689986   5586.306884   5543.051038   5474.816509
$$


$TABLE: Z scores and completeness:
$GRAPHS
:Data sanity and completeness check 
:A:1,2,3:
$$
1/resol^2   Z_score   Completeness   $$ 
$$
0.010398   0.344135   1.000000
0.014398   1.443363   1.000000
0.018398   0.816308   1.000000
0.022398   1.189832   1.000000
0.026398   1.253830   1.000000
0.030398   1.335396   1.000000
0.034398   2.160229   1.000000
0.038398   1.837101   1.000000
0.042398   0.351997   1.000000
0.046398   0.073648   1.000000
0.050398   0.746958   1.000000
0.054398   2.114103   1.000000
0.058398   2.082523   1.000000
0.062398   0.011140   1.000000
0.066398   0.461450   1.000000
0.070398   0.849669   1.000000
0.074398   0.133482   1.000000
0.078398   0.074483   1.000000
0.082398   1.918935   1.000000
0.086398   0.157767   1.000000
0.090398   0.787632   1.000000
0.094398   0.422989   1.000000
0.098398   0.601642   1.000000
0.102398   0.625129   1.000000
0.106398   0.184796   1.000000
0.110398   1.161727   1.000000
0.114398   0.019036   1.000000
0.118398   0.925188   1.000000
0.122398   1.149546   1.000000
0.126398   1.203603   1.000000
0.130398   1.071084   1.000000
0.134398   0.414414   1.000000
0.138398   1.008627   1.000000
0.142398   1.641751   1.000000
0.146398   1.636535   1.000000
0.150398   0.094696   1.000000
0.154398   2.207981   1.000000
0.158398   0.043247   0.985294
0.162398   0.634378   1.000000
0.166398   1.960552   1.000000
0.170398   1.445475   1.000000
0.174398   0.642635   1.000000
0.178398   2.091630   1.000000
0.182398   0.050221   1.000000
0.186398   0.046350   1.000000
0.190398   0.384752   1.000000
0.194398   1.664143   1.000000
0.198398   0.912985   1.000000
0.202398   0.785804   1.000000
0.206398   1.314068   1.000000
0.210398   0.927713   1.000000
0.214398   1.412842   0.987805
0.218398   0.698672   0.984615
0.222398   0.593994   1.000000
0.226398   0.374040   1.000000
0.230398   1.139984   1.000000
0.234398   1.236454   1.000000
0.238398   1.074004   1.000000
0.242398   0.621480   1.000000
0.246398   0.084057   1.000000
0.250398   0.191291   1.000000
0.254398   1.030676   0.988506
0.258398   0.595722   1.000000
0.262398   0.388806   1.000000
0.266398   0.133649   1.000000
0.270398   1.041807   0.987342
0.274398   0.953367   0.988235
0.278398   0.347468   0.987013
0.282398   0.653874   0.990000
0.286398   0.605824   0.955056
0.290398   0.663313   0.979592
0.294398   0.534694   0.989247
0.298398   1.071830   0.986667
0.302398   0.827013   1.000000
0.306398   0.531586   0.989796
0.310398   0.947063   1.000000
0.314398   0.923173   1.000000
0.318398   0.563562   0.973333
0.322398   1.431884   1.000000
0.326398   0.978892   1.000000
0.330398   1.031834   0.990196
0.334398   1.019188   0.981982
0.338398   0.310859   0.987013
0.342398   0.074824   0.967742
0.346398   0.190737   1.000000
0.350398   0.541740   0.989362
0.354398   0.531958   1.000000
0.358398   0.975084   1.000000
0.362398   0.338269   0.987805
0.366398   1.179440   0.990291
0.370398   0.400727   0.972222
0.374398   1.240449   0.989583
0.378398   1.108514   0.963636
0.382398   0.255276   0.980198
0.386398   0.117957   0.946903
0.390398   0.833253   1.000000
0.394398   0.371537   1.000000
0.398398   0.179438   0.982301
0.402398   0.215016   0.990826
0.406398   0.565868   1.000000
0.410398   0.456170   0.977778
0.414398   1.162748   0.971698
0.418398   0.255400   0.970297
0.422398   0.182714   0.967742
0.426398   0.189820   0.991071
0.430398   1.523339   1.000000
0.434398   0.938528   0.990000
0.438398   0.878956   0.984252
0.442398   2.617182   0.982759
0.446398   0.028233   0.972222
0.450398   1.131816   0.981818
0.454398   1.097985   1.000000
0.458398   0.512452   0.981651
0.462398   1.244830   1.000000
0.466398   0.478622   0.991150
0.470398   0.134374   0.979592
0.474398   0.114466   0.981132
0.478398   0.163043   0.992248
0.482398   0.140081   1.000000
0.486398   0.812788   1.000000
0.490398   0.521127   0.984127
0.494398   0.940290   0.990000
0.498398   0.308973   0.973214
0.502398   1.002471   0.991935
0.506398   0.069521   0.971223
0.510398   0.603119   0.980769
0.514398   0.507153   0.981308
0.518398   0.180452   0.973451
0.522398   0.009819   1.000000
0.526398   1.538911   0.973451
0.530398   1.225224   0.951613
0.534398   0.699420   0.966667
0.538398   0.687579   0.951456
0.542398   0.259116   0.979021
0.546398   0.612902   0.968000
0.550398   1.072604   0.991150
0.554398   0.867445   0.968750
0.558398   0.490233   0.982759
0.562398   0.582980   0.965217
0.566398   0.566247   0.985294
0.570398   0.077857   0.977612
0.574398   0.975066   0.983193
0.578398   0.872359   1.000000
0.582398   0.579849   1.000000
0.586398   0.165002   0.976378
0.590398   0.393649   0.976562
0.594398   0.937061   0.981132
0.598398   0.298258   0.960265
0.602398   0.618952   0.984496
0.606398   0.141178   0.984375
0.610398   0.159527   0.992537
0.614398   0.199563   0.958678
0.618398   0.827874   0.992188
0.622398   0.068958   0.970149
0.626398   0.112201   0.972477
0.630398   0.538729   0.978571
0.634398   0.763259   0.984496
0.638398   0.411581   0.964286
0.642398   0.013764   0.955556
0.646398   0.693051   0.954955
0.650398   0.086448   0.962963
0.654398   0.534468   0.991379
0.658398   0.301906   0.971223
0.662398   0.128862   0.986928
0.666398   0.380129   0.957447
0.670398   0.496872   1.000000
0.674398   0.358436   0.978102
0.678398   0.312704   0.950704
0.682398   0.182480   0.963768
0.686398   0.674708   0.992000
0.689986   0.057383   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:
$$
z   Acentric_observed   Acentric_untwinned   Centric_observed   Centric_untwinned   $$ 
$$
0.000000   0.000000   0.000000   0.000000   0.000000
0.100000   0.092486   0.095200   0.194814   0.248100
0.200000   0.179566   0.181300   0.292816   0.345300
0.300000   0.261313   0.259200   0.368459   0.418700
0.400000   0.333668   0.329700   0.426499   0.473800
0.500000   0.398537   0.393500   0.481208   0.520500
0.600000   0.456118   0.451200   0.525928   0.561400
0.700000   0.510347   0.503400   0.562797   0.597200
0.800000   0.557605   0.550700   0.597526   0.628900
0.900000   0.600827   0.593400   0.626308   0.657200
1.000000   0.639670   0.632100   0.653425   0.683300
$$


$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   0.026411   0.020000   0.029996
0.040000   0.047254   0.040000   0.059968
0.060000   0.068209   0.060000   0.089892
0.080000   0.087849   0.080000   0.119744
0.100000   0.107350   0.100000   0.149500
0.120000   0.125675   0.120000   0.179136
0.140000   0.145231   0.140000   0.208628
0.160000   0.165963   0.160000   0.237952
0.180000   0.186722   0.180000   0.267084
0.200000   0.206838   0.200000   0.296000
0.220000   0.226366   0.220000   0.324676
0.240000   0.245587   0.240000   0.353088
0.260000   0.265898   0.260000   0.381212
0.280000   0.285343   0.280000   0.409024
0.300000   0.305319   0.300000   0.436500
0.320000   0.325602   0.320000   0.463616
0.340000   0.344403   0.340000   0.490348
0.360000   0.364519   0.360000   0.516672
0.380000   0.384103   0.380000   0.542564
0.400000   0.404275   0.400000   0.568000
0.420000   0.424447   0.420000   0.592956
0.440000   0.443835   0.440000   0.617408
0.460000   0.463391   0.460000   0.641332
0.480000   0.483451   0.480000   0.664704
0.500000   0.504938   0.500000   0.687500
0.520000   0.524830   0.520000   0.709696
0.540000   0.544386   0.540000   0.731268
0.560000   0.564558   0.560000   0.752192
0.580000   0.583583   0.580000   0.772444
0.600000   0.603783   0.600000   0.792000
0.620000   0.622276   0.620000   0.810836
0.640000   0.641944   0.640000   0.828928
0.660000   0.662451   0.660000   0.846252
0.680000   0.681924   0.680000   0.862784
0.700000   0.701452   0.700000   0.878500
0.720000   0.720561   0.720000   0.893376
0.740000   0.740145   0.740000   0.907388
0.760000   0.759226   0.760000   0.920512
0.780000   0.779034   0.780000   0.932724
0.800000   0.799849   0.800000   0.944000
0.820000   0.820384   0.820000   0.954316
0.840000   0.839661   0.840000   0.963648
0.860000   0.861875   0.860000   0.971972
0.880000   0.881795   0.880000   0.979264
0.900000   0.901239   0.900000   0.985500
0.920000   0.921355   0.920000   0.990656
0.940000   0.941807   0.940000   0.994708
0.960000   0.962510   0.960000   0.997632
0.980000   0.981423   0.980000   0.999404
$$