TRUNCATE


 
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 ### CCP4 6.0: TRUNCATE           version 6.0       : 18/11/05##
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 User: wgscott  Run date: 13/ 3/2006 Run time: 20:01:10 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.


     TRUNCATE INTENSITIES TO AMPLITUDES
     ==================================




Contents


Command Input

TITLE    
TRUNCATE 
NRESIDUE 
LABOUT   
ANOMALOUS
CELL     
CONTENTS 
HEADER   
FALLOFF  
HISTORY  
LABIN    
PLOT     
RANGES   
RESOLUTION
RSCALE   
SCALE    
SYMMETRY 
VPAT     

 Data line--- title one4_2_E2_001 dataset
 Data line--- truncate yes
 Data line--- nresidue 150
 Data line--- PNAME hhtk_bre2
 Data line--- DNAME w2
 Data line--- labout  F=F_w2  SIGF=SIGF_w2 DANO=DANO_w2 SIGDANO=SIGDANO_w2  


Input MTZ File



 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /tmp/junk_one4_2_E2_001_scala.mtz 

 * Title:

 .

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 Unspecified
          one4_2_E2
          Unspecified
             50.0347   69.3557   60.1240   90.0000  111.7923   90.0000
             0.92007

 * Number of Columns = 9

 * Number of Reflections = 9692

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)

 * Column Types :

 H H H J Q K M K M

 * Associated datasets :

 0 0 0 1 1 1 1 1 1

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   50.0347   69.3557   60.1240   90.0000  111.7923   90.0000 

 *  Resolution Range :

    0.00032    0.20661     (     55.815 -      2.200 A )

 * Sort Order :

      1     2     3     4     5

 * Space group = 'C2' (number     5)



 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-6.0/lib/data/syminfo.lib

Reciprocal space symmetry: 
Space group: "C 1 2 1" Point group: "PG2" Laue group: "2/m" 
Reference asymmetric unit: "k>=0 and (l>0 or (l=0 and h>=0))" 
  (change of basis may be applied) 

 Spacegroup 5 "C 1 2 1" 
 Original indices for reflection hkl with symmetry number ISYM 

                              Bijvoet positive 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   1  +h,+k,+l       3  -h,+k,-l    

                              Bijvoet negative 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   2  -h,-k,-l       4  +h,-k,+l    

      Cell Dimensions:          50.03       69.36       60.12       90.00      111.79       90.00


Output MTZ File



 --- CIF Dictionary loaded ---
Logical name: "MMCIFDIC", full name "/sw/share/xtal/ccp4-6.0/lib/cif_mmdic.lib"
Information from DICTIONARY category:
Title: mmcif_std.dic                    Version: 2.0.09       Datablock id: mmcif_std.dic  




 --- Opening CIF ---
Logical name: "DEPOSITFILE", full name "/Users/wgscott/DepositFiles/hhtk_bre2/w2.truncate"

 --- CIF opened for output ---
The file has been initialised with no data blocks.



New data block "data_hhtk_bre2[w2]" created for logical unit "DEPOSITFILE"


 Width of bin :  0.0034
 Number of bins :   60

 Limits on H,K,L.. -22 to  22      0 to  31      0 to  27


 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0035
 Number of bins:   59

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0036
 Number of bins:   58

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0036
 Number of bins:   57

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0037
 Number of bins:   56

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0038
 Number of bins:   55

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0038
 Number of bins:   54

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0039
 Number of bins:   53

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0040
 Number of bins:   52

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0040
 Number of bins:   51

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0041
 Number of bins:   50

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0042
 Number of bins:   49

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0043
 Number of bins:   48

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0044
 Number of bins:   47

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0045
 Number of bins:   46

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0046
 Number of bins:   45

 Too few reflections per bin.  1000 Increasing bin width:
 New bin width :  0.0047
 Number of bins:   44

   Resolution limits in As =      55.81      2.20
            as  4sinsq/lsq =    0.00032   0.20661


   Resolution limits used for scaling in As =       4.00      2.20
                             as  4sinsq/lsq =    0.06250   0.20661

FORMATTED OLD file opened on unit 45 Logical name: ATOMSF, Filename: /sw/share/xtal/ccp4-6.0/lib/data/atomsf.lib

Volume, Solvent Content etc




    ****   Volume solvent content etc ***

   Asymmetric Unit Contents                         Scattering Factor Constants
   Atom  number in  A.U.  Atomic number     (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + .. + CC)
    C             750            6              2.310   20.844    1.020   10.208    1.589    0.569    0.865   51.651    0.216
    N             203            7             12.213    0.006    3.132    9.893    2.013   28.997    1.166    0.583  -11.529
    O             225            8              3.049   13.277    2.287    5.701    1.546    0.324    0.867   32.909    0.251
    H            1200            1              0.493   10.511    0.323   26.126    0.140    3.142    0.041   57.800    0.003

 Volume per atom                         =          10.0 A**3
 total number of atoms in unit cell      =          9512
 unit cell volume                        =      193731.5
 F000                                    =       35684.0
 fraction of unit cell occupied by atoms =         0.491  =====
 starting resolution                     =         55.81
 finishing resolution                    =          2.20
 resolution increment for plotting       =          0.00



Scale from Wilson Plot






   *******  Wilson Plots *******

  Nref is the number of observed reflections in a
       hemisphere of reciprocal space.
  N_unq is an estimate of the number of possible reflections
        in an asymmetric unit of reciprocal space 
        ( Nref should be approximately equal to Nsymp*N_unq)
  Mn(ff)       is the expected value of f**2
  Mn(s - resln) is the average value of 4(sin theta/lambda)**2 and 
               the corresponding resolution limit.
  Mn(fobssq)   is the average value of Fobs**2


  If the reflections which were not measured were all weak, then Mn(Fobs**2)
   is better estimated using all possible  reflections N_unq
   (Option WILSON ALL). THIS SHOULD NOT NORMALLY BE USED
  ln(Mn((Fo**2)1))/Mn(ff)  uses the average derived from Nref,
  ln(Mn((Fo**2)2))/Mn(ff)  uses the average derived from N_unq.
For inline graphs use a Java browser


 A total of      9692 reflections were included in the Wilson plot

1
1       |                                                                                                                        
        |      *                                                                                                                 
     -15+         *                                                                                                              
        |                                                                                                                        
        |                                                                                                                        
        |           *         *                                                                                                  
        |                   *              *    *  * *       *                                                                   
        |    *                   *       *    *         *                                                                        
        |              *                                        *                                                                
     -20+                *          * *                                                                                          
        |                                                 *       *                                                              
        |                                                                                                                        
        |                                                                                                                        
        |                                                                                                                        
        |                                                                                                                        
        |                                                                                                                        
     -25+                                                            *                                                           
        |                                                                                                                        
        |                                                                                                                        
        |                                                                                                                        
        |                                                                                                                        
        |                                                              *                                                         
 l      |                                                                 *                                                      
 o   -30+                                                                                                                        
 g      |                                                                                                                        
 (      |                                                                                                                        
 F      |                                                                   *                                                    
 P      |                                                                                                                        
 s      |                                                                                                                        
 q      |                                                                      *                                                 
 /   -35+                                                                        *                                               
 M      |                                                                                                                        
 n      |                                                                                                                        
 (      |                                                                                                                        
 f      |                                                                           *  *                                         
 f      |                                                                                                                        
 )      |                                                                                                                        
 )      |                                                                                *                                       
     -40+                                                                                   *                                    
        |                                                                                     *                                  
        |                                                                                                                        
 *      |                                                                                        *                               
 1      |                                                                                          *                             
 0      |                                                                                                                        
 *      |                                                                                                                        
 *   -45+                                                                                             * *  * *                   
 1      |                                                                                                                        
        |                                                                                                       *    *  *        
        |                                                                                                                        
        |                                                                                                         *              
        |                                                                                                                        
        |                                                                                                                 *      
     -50+                                                                                                                        
        |                                                                                                                        
        +--+----------+----------+----------+----------+---------+----------+----------+----------+----------+----------+--------
           0          2          4          6          8         10         12         14         16         18         20       
                                                                                                                                 
                                           4*sinsq/lambdasq  *10**2                                                              
                                                                                                                                 
                                           WILSON PLOT (observed reflections only)                                               




    WILSON PLOT for Ranges   14 -  44
    Resolution range:  3.9651  2.2134
  LSQ Line Gradient =         -52.021534
 Uncertainty in Gradient  =      0.2249E+01
  X Intercept          =      0.8954E-01
 Uncertainty in Intercept =      0.1578E+00



 For a wilson plot          B          =  -  gradient
                          SCALE        = exp( - intercept).


 Least squares straight line gives:   B  = 52.022        SCALE  =   0.91436
    where  F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2) 







 $TABLE: Wilson Plot - Suggested Bfactor 52.0:
 $GRAPHS: Wilson plot -Suggested Bfactor 52.0:A:5,8,10:
  $$

Range
 N_obs(P1)
 N_possible(P1)
 Mn(ff_allatoms)
 1/resol^2
 Resolution
 Mn(Fsquared/n_obs) 
 ln(Mn(Fsquared/n_obs)/Mn(ff) 
 Mn(Fsquared/n_poss) 
 ln(Mn(Fsquared/n_poss)/Mn(ff)  $$ 
   i  nref  N_unq Mn(ff) 1/resol^2 Mn(resln) Mn(FF/n_obs)
 ln(Mn(FF/n_obs)/Mn(ff)) Mn(FF/n_poss)

 lnMn(FF/n_poss)/Mn(ff) 
 $$

   1    49    78    204587.   0.0033 17.43     31340     -1.87610         19688     -2.34099
   2   112   129    199355.   0.0074 11.64     46741     -1.45047         40581     -1.59179
   3   149   161    192952.   0.0120  9.14     42627     -1.50996         39450     -1.58742
   4   204   204    186575.   0.0166  7.76     33357     -1.72158         33357     -1.72158
   5   221   221    181003.   0.0215  6.83     26276     -1.92987         26276     -1.92987
   6   228   242    174989.   0.0262  6.18     23487     -2.00828         22128     -2.06787
   7   248   261    169760.   0.0308  5.70     28717     -1.77689         27287     -1.82798
   8   272   278    164798.   0.0356  5.30     28750     -1.74608         28130     -1.76790
   9   293   295    159674.   0.0402  4.99     24873     -1.85935         24704     -1.86615
  10   308   308    155157.   0.0449  4.72     20351     -2.03131         20351     -2.03131
  11   326   328    151167.   0.0494  4.50     20831     -1.98194         20704     -1.98805
  12   327   333    146471.   0.0542  4.30     23349     -1.83628         22928     -1.85446
  13   378   384    142664.   0.0590  4.12     23929     -1.78541         23555     -1.80116
  14   348   350    138641.   0.0636  3.97     21904     -1.84520         21779     -1.85094
  15   413   415    134662.   0.0685  3.82     21591     -1.83047         21487     -1.83530
  16   372   378    131318.   0.0732  3.70     21427     -1.81296         21087     -1.82896
  17   390   390    127727.   0.0778  3.59     21300     -1.79118         21300     -1.79118
  18   445   449    124509.   0.0824  3.48     19524     -1.85273         19350     -1.86168
  19   404   406    121618.   0.0870  3.39     15724     -2.04571         15646     -2.05064
  20   452   452    118057.   0.0919  3.30     19739     -1.78856         19739     -1.78856
  21   448   448    115513.   0.0963  3.22     16468     -1.94798         16468     -1.94798
  22   451   451    112713.   0.1011  3.15     13674     -2.10932         13674     -2.10932
  23   484   486    109813.   0.1057  3.08      8757     -2.52898          8721     -2.53310
  24   494   496    107294.   0.1105  3.01      6298     -2.83536          6273     -2.83940
  25   518   518    104751.   0.1153  2.95      5730     -2.90579          5730     -2.90579
  26   463   463    102197.   0.1200  2.89      4157     -3.20204          4157     -3.20204
  27   524   526    100095.   0.1246  2.83      3254     -3.42619          3242     -3.43000
  28   524   524     97792.   0.1292  2.78      3104     -3.45001          3104     -3.45001
  29   536   536     95611.   0.1340  2.73      2189     -3.77697          2189     -3.77697
  30   533   533     93620.   0.1387  2.69      2151     -3.77351          2151     -3.77351
  31   538   540     91453.   0.1433  2.64      1766     -3.94726          1759     -3.95097
  32   590   594     89586.   0.1480  2.60      1627     -4.00817          1617     -4.01493
  33   538   538     87834.   0.1527  2.56      1424     -4.12196          1424     -4.12196
  34   574   576     85735.   0.1575  2.52      1258     -4.22179          1254     -4.22527
  35   611   613     84128.   0.1622  2.48      1131     -4.30941          1127     -4.31268
  36   592   596     82475.   0.1668  2.45       903     -4.51471           897     -4.52144
  37   552   552     80734.   0.1714  2.42       902     -4.49464           902     -4.49464
  38   610   610     79273.   0.1761  2.38       892     -4.48676           892     -4.48676
  39   646   650     77653.   0.1808  2.35       819     -4.55149           814     -4.55767
  40   621   621     76139.   0.1855  2.32       724     -4.65559           724     -4.65559
  41   620   622     74817.   0.1902  2.29       633     -4.77179           631     -4.77501
  42   638   640     73260.   0.1949  2.26       714     -4.63108           712     -4.63421
  43   632   632     71935.   0.1996  2.24       676     -4.66795           676     -4.66795
  44   696   698     70741.   0.2041  2.21       507     -4.93905           505     -4.94192
 $$

Analysis of Mean Intensity


 Range    Min. S    Max. S   Dmax(A)  Mn(I)/w Mn(SD)      Nref  Nposs

     1   0.00032   0.00501     14.13   15356.6  710.6       25       40
     2   0.00501   0.00970     10.15   23370.3  930.6       56       65
     3   0.00970   0.01439      8.34   21171.3  758.2       75       81
     4   0.01439   0.01907      7.24   16678.3  577.2      102      102
     5   0.01907   0.02376      6.49   13078.7  382.5      111      111
     6   0.02376   0.02845      5.93   11743.5  385.9      114      121
     7   0.02845   0.03314      5.49   14358.6  478.8      124      131
     8   0.03314   0.03783      5.14   14375.1  467.5      136      139
     9   0.03783   0.04252      4.85   12394.3  400.4      147      148
    10   0.04252   0.04720      4.60   10175.5  337.1      154      154
    11   0.04720   0.05189      4.39   10415.6  337.7      163      164
    12   0.05189   0.05658      4.20   11638.8  369.1      164      167
    13   0.05658   0.06127      4.04   11964.4  388.8      189      192
    14   0.06127   0.06596      3.89   10952.1  359.8      174      175
    15   0.06596   0.07065      3.76   10769.6  334.6      207      208
    16   0.07065   0.07533      3.64   10713.7  329.9      186      189
    17   0.07533   0.08002      3.54   10650.1  323.4      195      195
    18   0.08002   0.08471      3.44    9740.1  331.9      223      225
    19   0.08471   0.08940      3.34    7862.0  252.8      202      203
    20   0.08940   0.09409      3.26    9869.6  343.0      226      226
    21   0.09409   0.09877      3.18    8233.9  264.9      224      224
    22   0.09877   0.10346      3.11    6822.0  229.2      226      226
    23   0.10346   0.10815      3.04    4378.3  157.6      242      243
    24   0.10815   0.11284      2.98    3149.0  120.8      247      248
    25   0.11284   0.11753      2.92    2865.2  118.0      259      259
    26   0.11753   0.12222      2.86    2074.2   96.3      232      232
    27   0.12222   0.12690      2.81    1627.1   84.6      262      263
    28   0.12690   0.13159      2.76    1552.2   84.2      262      262
    29   0.13159   0.13628      2.71    1094.4   72.0      268      268
    30   0.13628   0.14097      2.66    1073.3   71.7      267      267
    31   0.14097   0.14566      2.62     882.9   69.1      269      270
    32   0.14566   0.15035      2.58     813.7   66.5      295      297
    33   0.15035   0.15503      2.54     712.0   64.9      269      269
    34   0.15503   0.15972      2.50     629.0   64.3      287      288
    35   0.15972   0.16441      2.47     564.5   64.6      306      307
    36   0.16441   0.16910      2.43     451.4   63.1      296      298
    37   0.16910   0.17379      2.40     450.8   63.3      276      276
    38   0.17379   0.17848      2.37     446.2   64.1      305      305
    39   0.17848   0.18316      2.34     409.7   64.0      323      325
    40   0.18316   0.18785      2.31     361.4   65.6      311      311
    41   0.18785   0.19254      2.28     316.7   66.1      310      311
    42   0.19254   0.19723      2.25     356.9   71.5      319      320
    43   0.19723   0.20192      2.23     337.8   72.0      316      316
    44   0.20192   0.20661      2.20     253.3   72.4      348      349



 Analysis of mean intensity by parity for reflection classes

  For each class, Mn(I/sig(I)) is given for even and odd parity with respect to the condition,
eg group 1: h even & odd; group 7 h+k+l even & odd; group 8 h+k=2n & h+l=2n & k+l=2n or not

 Range    Min_S    Dmax    Nref     1           2           3           4           5           6           7           8
                                    h           k           l          h+k         h+l         k+l        h+k+l    h+k,h+l,k+l
     1   0.00032  14.13      25 18.9 26.3   18.9 26.3   23.5 20.8   21.9  0.0   23.2 21.2   23.2 21.2   23.5 20.8   23.2 21.2
     2   0.00501  10.15      56 30.2 31.2   30.2 31.2   31.1 29.9   30.6  0.0   31.4 29.7   31.4 29.7   31.1 29.9   31.4 29.7
     3   0.00970   8.34      75 31.4 33.5   31.4 33.5   32.6 32.1   32.4  0.0   31.8 33.0   31.8 33.0   32.6 32.1   31.8 33.0
     4   0.01439   7.24     102 30.4 35.6   30.4 35.6   32.8 32.4   32.6  0.0   33.2 32.0   33.2 32.0   32.8 32.4   33.2 32.0
     5   0.01907   6.49     111 33.0 35.1   33.0 35.1   34.2 33.9   34.0  0.0   34.4 33.8   34.4 33.8   34.2 33.9   34.4 33.8
     6   0.02376   5.93     114 29.6 29.8   29.6 29.8   29.4 30.1   29.7  0.0   30.2 29.2   30.2 29.2   29.4 30.1   30.2 29.2
     7   0.02845   5.49     124 28.8 31.5   28.8 31.5   29.7 30.5   30.1  0.0   29.7 30.4   29.7 30.4   29.7 30.5   29.7 30.4
     8   0.03314   5.14     136 30.5 31.6   30.5 31.6   30.9 31.3   31.1  0.0   32.0 30.3   32.0 30.3   30.9 31.3   32.0 30.3
     9   0.03783   4.85     147 28.6 31.1   28.6 31.1   29.1 30.5   29.8  0.0   29.4 30.3   29.4 30.3   29.1 30.5   29.4 30.3
    10   0.04252   4.60     154 28.4 31.2   28.4 31.2   30.1 29.1   29.6  0.0   29.2 30.0   29.2 30.0   30.1 29.1   29.2 30.0
    11   0.04720   4.39     163 30.0 30.6   30.0 30.6   30.9 29.8   30.3  0.0   29.8 30.9   29.8 30.9   30.9 29.8   29.8 30.9
    12   0.05189   4.20     164 29.3 30.5   29.3 30.5   29.9 29.8   29.9  0.0   28.6 31.0   28.6 31.0   29.9 29.8   28.6 31.0
    13   0.05658   4.04     189 28.0 30.4   28.0 30.4   29.3 29.1   29.2  0.0   28.4 30.0   28.4 30.0   29.3 29.1   28.4 30.0
    14   0.06127   3.89     174 29.3 30.1   29.3 30.1   29.7 29.6   29.7  0.0   29.9 29.5   29.9 29.5   29.7 29.6   29.9 29.5
    15   0.06596   3.76     207 29.1 28.4   29.1 28.4   29.1 28.4   28.8  0.0   29.1 28.4   29.1 28.4   29.1 28.4   29.1 28.4
    16   0.07065   3.64     186 27.1 28.5   27.1 28.5   26.5 29.1   27.8  0.0   26.9 28.7   26.9 28.7   26.5 29.1   26.9 28.7
    17   0.07533   3.54     195 26.2 28.3   26.2 28.3   27.7 26.7   27.2  0.0   25.9 28.4   25.9 28.4   27.7 26.7   25.9 28.4
    18   0.08002   3.44     223 26.5 28.2   26.5 28.2   28.2 26.5   27.3  0.0   28.1 26.5   28.1 26.5   28.2 26.5   28.1 26.5
    19   0.08471   3.34     202 26.3 25.3   26.3 25.3   26.1 25.6   25.8  0.0   26.0 25.7   26.0 25.7   26.1 25.6   26.0 25.7
    20   0.08940   3.26     226 25.0 26.3   25.0 26.3   24.5 26.8   25.6  0.0   26.4 24.9   26.4 24.9   24.5 26.8   26.4 24.9
    21   0.09409   3.18     224 25.3 26.0   25.3 26.0   25.1 26.3   25.7  0.0   24.7 26.7   24.7 26.7   25.1 26.3   24.7 26.7
    22   0.09877   3.11     226 24.3 25.1   24.3 25.1   24.7 24.7   24.7  0.0   23.6 25.8   23.6 25.8   24.7 24.7   23.6 25.8
    23   0.10346   3.04     242 21.8 23.1   21.8 23.1   23.0 21.8   22.4  0.0   22.3 22.5   22.3 22.5   23.0 21.8   22.3 22.5
    24   0.10815   2.98     247 20.3 21.2   20.3 21.2   19.3 22.3   20.8  0.0   21.0 20.4   21.0 20.4   19.3 22.3   21.0 20.4
    25   0.11284   2.92     259 18.5 20.0   18.5 20.0   19.2 19.3   19.2  0.0   18.8 19.6   18.8 19.6   19.2 19.3   18.8 19.6
    26   0.11753   2.86     232 17.0 18.6   17.0 18.6   18.8 16.7   17.8  0.0   16.9 18.6   16.9 18.6   18.8 16.7   16.9 18.6
    27   0.12222   2.81     262 15.5 16.6   15.5 16.6   16.1 15.9   16.0  0.0   15.6 16.4   15.6 16.4   16.1 15.9   15.6 16.4
    28   0.12690   2.76     262 15.2 15.2   15.2 15.2   14.1 16.2   15.2  0.0   15.1 15.4   15.1 15.4   14.1 16.2   15.1 15.4
    29   0.13159   2.71     268 13.0 13.1   13.0 13.1   11.9 14.1   13.0  0.0   14.0 12.2   14.0 12.2   11.9 14.1   14.0 12.2
    30   0.13628   2.66     267 12.6 13.4   12.6 13.4   12.8 13.2   13.0  0.0   12.4 13.6   12.4 13.6   12.8 13.2   12.4 13.6
    31   0.14097   2.62     269 11.5 11.2   11.5 11.2   11.3 11.4   11.4  0.0   11.1 11.7   11.1 11.7   11.3 11.4   11.1 11.7
    32   0.14566   2.58     295 10.4 11.5   10.4 11.5   10.4 11.4   10.9  0.0   11.3 10.6   11.3 10.6   10.4 11.4   11.3 10.6
    33   0.15035   2.54     269  9.5  9.9    9.5  9.9   10.3  9.1    9.7  0.0    9.8  9.7    9.8  9.7   10.3  9.1    9.8  9.7
    34   0.15503   2.50     287  8.6  8.9    8.6  8.9    8.9  8.6    8.8  0.0    9.4  8.0    9.4  8.0    8.9  8.6    9.4  8.0
    35   0.15972   2.47     306  7.4  8.3    7.4  8.3    7.6  8.1    7.8  0.0    7.5  8.2    7.5  8.2    7.6  8.1    7.5  8.2
    36   0.16441   2.43     296  6.4  7.2    6.4  7.2    6.8  6.7    6.8  0.0    6.6  6.9    6.6  6.9    6.8  6.7    6.6  6.9
    37   0.16910   2.40     276  7.1  6.6    7.1  6.6    7.3  6.4    6.9  0.0    7.3  6.4    7.3  6.4    7.3  6.4    7.3  6.4
    38   0.17379   2.37     305  6.4  6.8    6.4  6.8    6.8  6.4    6.6  0.0    6.9  6.2    6.9  6.2    6.8  6.4    6.9  6.2
    39   0.17848   2.34     323  6.2  5.9    6.2  5.9    5.8  6.3    6.0  0.0    5.9  6.2    5.9  6.2    5.8  6.3    5.9  6.2
    40   0.18316   2.31     311  5.5  4.9    5.5  4.9    5.2  5.2    5.2  0.0    5.5  4.9    5.5  4.9    5.2  5.2    5.5  4.9
    41   0.18785   2.28     310  5.2  4.3    5.2  4.3    4.6  5.0    4.8  0.0    4.4  5.1    4.4  5.1    4.6  5.0    4.4  5.1
    42   0.19254   2.25     319  4.8  5.1    4.8  5.1    4.7  5.2    5.0  0.0    4.6  5.3    4.6  5.3    4.7  5.2    4.6  5.3
    43   0.19723   2.23     316  4.6  4.9    4.6  4.9    5.0  4.5    4.8  0.0    4.9  4.6    4.9  4.6    5.0  4.5    4.9  4.6
    44   0.20192   2.20     348  3.6  3.5    3.6  3.5    3.5  3.7    3.6  0.0    3.8  3.4    3.8  3.4    3.5  3.7    3.8  3.4

         Totals:           9692 16.4 17.0   16.4 17.0   16.6 16.7   16.6  0.0   16.6 16.7   16.6 16.7   16.6 16.7   16.6 16.7

 Amplitudes will be scaled by     0.956 from sqrt(I)


Header Information to Output MTZ File


 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: /tmp/junk_one4_2_E2_001_trunc.mtz 

 * Title:

 one4_2_E2_001 dataset

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 Unspecified
          one4_2_E2
          Unspecified
             50.0347   69.3557   60.1240   90.0000  111.7923   90.0000
             0.92007

 * Number of Columns = 18

 * Number of Reflections = 9692

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_w2 SIGF_w2 DANO_w2 SIGDANO_w2 F(+) SIGF(+) F(-) SIGF(-) ISYM

 * Column Types :

 H H H J Q K M K M F Q D Q G L G L Y

 * Associated datasets :

 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   50.0347   69.3557   60.1240   90.0000  111.7923   90.0000 

 *  Resolution Range :

    0.00032    0.20661     (     55.827 -      2.200 A )

 * Sort Order :

      1     2     3     4     5

 * Space group = 'C2' (number     5)






 Number of reflections input =       9692
 Number of terms output      =       9692


Number of terms rejected =         0
  ( having EITHER  Iobs .LT. -3.7*SDobs  OR  Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs )


Distributions of Observed Intensity


 Distributions of Observed Intensity Magnitudes
 ----------------------------------------------

 Tables below give percentage of terms for which I.le.Z 
 where Z is defined as I/Mn(I) for the range of 4*((Sintheta/Lambda)**2)

  Also the 2nd, 3rd & 4th moments of I, Mn(I**k)/Mn(I)**k for k = 2,3,4 (labelled Moment2, Moment3, Moment4))

 Z values in tables :
               0.1  0.2  0.3  0.4  0.5  0.6  0.7  0.8  0.9  1.0

Acentric Moments of Intensity



 ACENTRIC MOMENTS OF INTENSITY
 ------------------------------        

 THEORETICAL Distribution 
                 Nref Nz(0.1  - 0.2  - 0.3  - 0.4  - 0.5  - 0.6  - 0.7  - 0.8  - 0.9  -1.0) Moment(Z2      Z3      Z4      E1      E3)
                         9.5   18.1   25.9   33.0   39.3   45.1   50.3   55.1   59.3   63.2      2.00    6.00   24.00



 Observed distribution in ranges of 4*((Sintheta/Lambda)**2)
For inline graphs use a Java browser


 Totals of Observed Distributions (averages) :
                 9258    8.7   18.2   27.0   35.4   42.7   48.7   54.5   59.8   64.5   67.9      2.60   14.23  125.92    0.48    0.00


Centric Moments of Intensity



 CENTRIC MOMENTS OF INTENSITY: 1Bar N(Z) 
 -----------------------------           

 THEORETICAL Distribution 
                 Nref Nz(0.1  - 0.2  - 0.3  - 0.4  - 0.5  - 0.6  - 0.7  - 0.8  - 0.9  -1.0) Moment(Z2      Z3      Z4      E1      E3)
                        24.8   34.5   41.6   47.3   52.1   56.1   59.7   62.9   65.7   68.3      3.00   15.00  105.00



 Observed distribution in ranges of 4*((Sintheta/Lambda)**2)
For inline graphs use a Java browser


 Totals of Observed Distributions (averages) :
                  434   26.5   35.9   40.6   45.6   51.4   55.5   59.4   60.6   63.6   65.9      2.86   12.23   67.63   19.38    0.03



Cumulative Intensity Distribution



">For inline graphs use a Java browser

Mean Amplitude vs. Resolution

For inline graphs use a Java browser

    TOTALS          9692  9276.33   361.77    25.64    16.65    64.56     2.27    28.40    33.20



 Minimum F =      0.835
   with SD =      0.377
 Maximum F =    705.924
   with SD =     16.023



Anisotropic Analysis: FALLOFF


 ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE.
 --------------------------------------------------------------------------


 Direction 1 is perpendicular to b* and Direction 3
 Direction 2 is along b*
 Direction 3 is perpendicular to a* and b*


For inline graphs use a Java browser

 Average F (d1 d2 d3) + overall average:    54.57    59.03    88.38        65.22

 
 $TEXT:Warning: $$ comment $$ 
 WARNING:  ***Beware-serious ANISOTROPY; data analyses may be invalid ***
 $$



 number A-AX reflections less than 30.0 degrees from dir1      5364
 number B-AX reflections less than 30.0 degrees from dir2      5092
 number C-AX reflections less than 30.0 degrees from dir3      5364
 number overall reflections      38768



 TRUNCATE:  Normal termination
Times: User:       0.4s System:    0.0s Elapsed:     0:01