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: 20:02:52 


 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_E3_001 dataset
 Data line--- truncate yes
 Data line--- nresidue 150
 Data line--- PNAME hhtk_e3
 Data line--- DNAME w3
 Data line--- labout  F=F_w3  SIGF=SIGF_w3 DANO=DANO_w3 SIGDANO=SIGDANO_w3  


Input MTZ File



 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /tmp/junk_one4_2_E3_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_E3
          Unspecified
             49.7910   69.3207   59.9308   90.0000  111.6630   90.0000
             0.92661

 * Number of Columns = 9

 * Number of Reflections = 9611

 * 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)

   49.7910   69.3207   59.9308   90.0000  111.6630   90.0000 

 *  Resolution Range :

    0.00032    0.20661     (     55.728 -      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:          49.79       69.32       59.93       90.00      111.66       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_e3/w3.truncate"

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



New data block "data_hhtk_e3[w3]" 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

   Resolution limits in As =      55.73      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                        =      192244.2
 F000                                    =       35684.0
 fraction of unit cell occupied by atoms =         0.495  =====
 starting resolution                     =         55.73
 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      9611 reflections were included in the Wilson plot

1
1       |                                                                                                                        
        |        *                                                                                                               
     -15+      *                                                                                                                 
        |           *         *                                                                                                  
        |                                 *                                                                                      
        |                       *              *    *        *                                                                   
        |             *  * *           *    *    *      *                                                                        
        |                                             *    *    *                                                                
        |    *                    *  *                                                                                           
     -20+                                                                                                                        
        |                                                         *                                                              
        |                                                                                                                        
        |                                                                                                                        
        |                                                                                                                        
        |                                                                                                                        
        |                                                                                                                        
        |                                                           *                                                            
     -25+                                                                                                                        
        |                                                                                                                        
        |                                                              *                                                         
        |                                                                                                                        
        |                                                                *                                                       
 l      |                                                                                                                        
 o      |                                                                                                                        
 g   -30+                                                                                                                        
 (      |                                                                   *                                                    
 F      |                                                                                                                        
 P      |                                                                                                                        
 s      |                                                                     *                                                  
 q      |                                                                        *                                               
 /      |                                                                                                                        
 M   -35+                                                                                                                        
 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   15 -  46
    Resolution range:  3.9108  2.2123
  LSQ Line Gradient =         -53.643871
 Uncertainty in Gradient  =      0.2220E+01
  X Intercept          =      0.2737E+00
 Uncertainty in Intercept =      0.1566E+00



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


 Least squares straight line gives:   B  = 53.644        SCALE  =   0.76058
    where  F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2) 







 $TABLE: Wilson Plot - Suggested Bfactor 53.6:
 $GRAPHS: Wilson plot -Suggested Bfactor 53.6: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    41    78    204270.   0.0034 17.22     30811     -1.89158         16195     -2.53471
   2    93   117    199624.   0.0071 11.86     44404     -1.50311         35296     -1.73268
   3   137   151    193972.   0.0115  9.32     47687     -1.40305         43266     -1.50035
   4   192   194    187201.   0.0160  7.91     39001     -1.56859         38599     -1.57896
   5   201   201    181731.   0.0206  6.96     30819     -1.77438         30819     -1.77438
   6   204   216    176932.   0.0249  6.33     30957     -1.74318         29237     -1.80033
   7   244   253    171147.   0.0294  5.83     28835     -1.78094         27809     -1.81716
   8   252   254    166087.   0.0341  5.42     35111     -1.55399         34835     -1.56190
   9   270   276    161816.   0.0385  5.10     29527     -1.70117         28885     -1.72315
  10   277   279    157410.   0.0429  4.83     23076     -1.92007         22910     -1.92726
  11   312   318    152790.   0.0473  4.60     22251     -1.92668         21831     -1.94573
  12   301   303    148795.   0.0518  4.39     25260     -1.77335         25093     -1.77997
  13   334   346    144981.   0.0563  4.21     28840     -1.61484         27840     -1.65014
  14   352   352    140647.   0.0609  4.05     24358     -1.75339         24358     -1.75339
  15   329   331    137147.   0.0654  3.91     25401     -1.68625         25248     -1.69231
  16   402   404    133791.   0.0698  3.78     23728     -1.72963         23610     -1.73459
  17   364   366    130097.   0.0745  3.66     24591     -1.66589         24457     -1.67137
  18   382   382    126858.   0.0790  3.56     20252     -1.83481         20252     -1.83481
  19   429   433    123959.   0.0834  3.46     21152     -1.76822         20957     -1.77750
  20   376   380    120873.   0.0879  3.37     18978     -1.85147         18778     -1.86205
  21   418   418    117765.   0.0924  3.29     21096     -1.71960         21096     -1.71960
  22   438   438    115392.   0.0967  3.22     18352     -1.83860         18352     -1.83860
  23   409   411    112648.   0.1012  3.14     14407     -2.05656         14337     -2.06144
  24   478   482    109780.   0.1057  3.08      9671     -2.42938          9590     -2.43772
  25   462   464    107369.   0.1103  3.01      7181     -2.70487          7150     -2.70919
  26   478   480    105121.   0.1148  2.95      6283     -2.81734          6256     -2.82151
  27   439   439    102670.   0.1192  2.90      4623     -3.10056          4623     -3.10056
  28   492   494    100440.   0.1237  2.84      3731     -3.29287          3716     -3.29693
  29   506   506     98430.   0.1281  2.79      3438     -3.35456          3438     -3.35456
  30   504   504     96209.   0.1327  2.75      2735     -3.56046          2735     -3.56046
  31   488   490     94217.   0.1370  2.70      2316     -3.70584          2306     -3.70993
  32   535   535     92344.   0.1416  2.66      1911     -3.87814          1911     -3.87814
  33   538   544     90375.   0.1462  2.62      1848     -3.88991          1828     -3.90100
  34   552   554     88444.   0.1507  2.58      1577     -4.02684          1571     -4.03045
  35   488   490     86741.   0.1551  2.54      1393     -4.13177          1387     -4.13586
  36   532   534     85121.   0.1595  2.50      1263     -4.21062          1258     -4.21438
  37   623   623     83335.   0.1640  2.47      1192     -4.24717          1192     -4.24717
  38   556   558     81744.   0.1686  2.44       873     -4.53913           870     -4.54272
  39   530   530     80340.   0.1730  2.40       913     -4.47715           913     -4.47715
  40   582   582     78735.   0.1775  2.37       992     -4.37432           992     -4.37432
  41   608   610     77237.   0.1819  2.34       792     -4.58002           789     -4.58330
  42   591   591     75914.   0.1864  2.32       731     -4.64239           731     -4.64239
  43   594   596     74575.   0.1909  2.29       639     -4.75949           637     -4.76285
  44   612   614     73125.   0.1955  2.26       699     -4.65064           696     -4.65391
  45   594   594     71879.   0.2000  2.24       743     -4.57222           743     -4.57222
  46   670   676     70687.   0.2043  2.21       511     -4.92950           507     -4.93841
 $$

Analysis of Mean Intensity


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

     1   0.00032   0.00481     14.42   15038.6  741.4       21       40
     2   0.00481   0.00929     10.37   21965.8  841.2       47       59
     3   0.00929   0.01378      8.52   23670.9  887.2       69       76
     4   0.01378   0.01826      7.40   19500.5  740.6       96       97
     5   0.01826   0.02274      6.63   15333.4  497.4      101      101
     6   0.02274   0.02723      6.06   15478.4  525.2      102      108
     7   0.02723   0.03171      5.62   14417.4  532.4      122      127
     8   0.03171   0.03620      5.26   17555.5  663.0      126      127
     9   0.03620   0.04068      4.96   14763.3  522.7      135      138
    10   0.04068   0.04517      4.71   11496.4  410.9      139      140
    11   0.04517   0.04965      4.49   11125.5  395.4      156      159
    12   0.04965   0.05414      4.30   12588.2  438.5      151      152
    13   0.05414   0.05862      4.13   14419.9  510.3      167      173
    14   0.05862   0.06311      3.98   12179.1  427.8      176      176
    15   0.06311   0.06759      3.85   12662.1  446.1      165      166
    16   0.06759   0.07208      3.72   11863.9  413.2      201      202
    17   0.07208   0.07656      3.61   12295.7  429.2      182      183
    18   0.07656   0.08104      3.51   10126.1  344.2      191      191
    19   0.08104   0.08553      3.42   10551.4  406.2      215      217
    20   0.08553   0.09001      3.33    9488.9  328.2      188      190
    21   0.09001   0.09450      3.25   10548.1  401.4      209      209
    22   0.09450   0.09898      3.18    9176.0  325.2      219      219
    23   0.09898   0.10347      3.11    7185.9  261.1      205      206
    24   0.10347   0.10795      3.04    4835.3  188.0      239      241
    25   0.10795   0.11244      2.98    3590.4  148.4      231      232
    26   0.11244   0.11692      2.92    3141.3  143.0      239      240
    27   0.11692   0.12141      2.87    2306.0  116.0      220      220
    28   0.12141   0.12589      2.82    1865.5  101.9      246      247
    29   0.12589   0.13038      2.77    1718.8   98.0      253      253
    30   0.13038   0.13486      2.72    1367.4   90.7      252      252
    31   0.13486   0.13934      2.68    1157.9   85.1      244      245
    32   0.13934   0.14383      2.64     953.5   79.7      268      268
    33   0.14383   0.14831      2.60     924.0   79.9      269      272
    34   0.14831   0.15280      2.56     788.5   78.1      276      277
    35   0.15280   0.15728      2.52     696.3   75.4      244      245
    36   0.15728   0.16177      2.49     631.5   74.9      266      267
    37   0.16177   0.16625      2.45     595.1   76.3      312      312
    38   0.16625   0.17074      2.42     436.6   73.9      278      279
    39   0.17074   0.17522      2.39     456.6   74.3      265      265
    40   0.17522   0.17971      2.36     495.9   76.0      291      291
    41   0.17971   0.18419      2.33     396.0   76.3      304      305
    42   0.18419   0.18867      2.30     365.1   76.8      296      296
    43   0.18867   0.19316      2.28     319.6   76.7      297      298
    44   0.19316   0.19764      2.25     349.4   82.7      306      307
    45   0.19764   0.20213      2.22     371.4   85.2      297      297
    46   0.20213   0.20661      2.20     255.5   86.4      335      338



 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  14.42      21 18.4 22.8   18.4 22.8   19.1 21.3   20.3  0.0   17.6 21.6   17.6 21.6   19.1 21.3   17.6 21.6
     2   0.00481  10.37      47 27.3 31.0   27.3 31.0   29.6 27.6   28.6  0.0   29.1 28.0   29.1 28.0   29.6 27.6   29.1 28.0
     3   0.00929   8.52      69 28.5 31.0   28.5 31.0   29.8 29.7   29.7  0.0   29.2 30.2   29.2 30.2   29.8 29.7   29.2 30.2
     4   0.01378   7.40      96 28.5 31.4   28.5 31.4   29.4 30.3   29.8  0.0   29.7 29.9   29.7 29.9   29.4 30.3   29.7 29.9
     5   0.01826   6.63     101 31.3 32.7   31.3 32.7   32.5 31.4   32.0  0.0   32.5 31.4   32.5 31.4   32.5 31.4   32.5 31.4
     6   0.02274   6.06     102 28.4 29.5   28.4 29.5   29.2 28.9   29.0  0.0   29.4 28.6   29.4 28.6   29.2 28.9   29.4 28.6
     7   0.02723   5.62     122 26.6 28.1   26.6 28.1   26.5 28.0   27.3  0.0   27.3 27.2   27.3 27.2   26.5 28.0   27.3 27.2
     8   0.03171   5.26     126 27.1 29.2   27.1 29.2   28.0 28.2   28.1  0.0   28.4 27.9   28.4 27.9   28.0 28.2   28.4 27.9
     9   0.03620   4.96     135 27.7 28.0   27.7 28.0   27.2 28.6   27.9  0.0   27.8 27.9   27.8 27.9   27.2 28.6   27.8 27.9
    10   0.04068   4.71     139 25.6 29.4   25.6 29.4   26.9 27.4   27.2  0.0   27.1 27.4   27.1 27.4   26.9 27.4   27.1 27.4
    11   0.04517   4.49     156 26.6 27.5   26.6 27.5   27.8 26.1   27.0  0.0   26.2 27.7   26.2 27.7   27.8 26.1   26.2 27.7
    12   0.04965   4.30     151 28.5 28.4   28.5 28.4   28.2 28.6   28.4  0.0   27.5 29.4   27.5 29.4   28.2 28.6   27.5 29.4
    13   0.05414   4.13     167 26.8 27.0   26.8 27.0   28.0 25.6   26.9  0.0   26.4 27.3   26.4 27.3   28.0 25.6   26.4 27.3
    14   0.05862   3.98     176 25.2 28.5   25.2 28.5   26.1 27.4   26.8  0.0   26.7 26.8   26.7 26.8   26.1 27.4   26.7 26.8
    15   0.06311   3.85     165 26.4 26.6   26.4 26.6   26.7 26.4   26.5  0.0   26.4 26.6   26.4 26.6   26.7 26.4   26.4 26.6
    16   0.06759   3.72     201 25.7 26.5   25.7 26.5   25.7 26.5   26.1  0.0   26.2 26.0   26.2 26.0   25.7 26.5   26.2 26.0
    17   0.07208   3.61     182 24.4 25.9   24.4 25.9   25.6 24.5   25.1  0.0   24.7 25.6   24.7 25.6   25.6 24.5   24.7 25.6
    18   0.07656   3.51     191 24.0 25.5   24.0 25.5   24.7 24.8   24.7  0.0   23.6 25.8   23.6 25.8   24.7 24.8   23.6 25.8
    19   0.08104   3.42     215 24.2 24.7   24.2 24.7   25.1 23.8   24.4  0.0   24.7 24.2   24.7 24.2   25.1 23.8   24.7 24.2
    20   0.08553   3.33     188 24.4 24.0   24.4 24.0   24.0 24.4   24.2  0.0   24.7 23.7   24.7 23.7   24.0 24.4   24.7 23.7
    21   0.09001   3.25     209 22.6 23.4   22.6 23.4   22.4 23.6   23.0  0.0   23.7 22.3   23.7 22.3   22.4 23.6   23.7 22.3
    22   0.09450   3.18     219 23.2 23.7   23.2 23.7   22.9 24.0   23.5  0.0   22.8 24.1   22.8 24.1   22.9 24.0   22.8 24.1
    23   0.09898   3.11     205 22.1 22.9   22.1 22.9   22.2 22.7   22.5  0.0   21.6 23.3   21.6 23.3   22.2 22.7   21.6 23.3
    24   0.10347   3.04     239 20.2 21.5   20.2 21.5   21.0 20.5   20.8  0.0   20.2 21.4   20.2 21.4   21.0 20.5   20.2 21.4
    25   0.10795   2.98     231 18.9 19.5   18.9 19.5   18.4 19.9   19.2  0.0   19.9 18.4   19.9 18.4   18.4 19.9   19.9 18.4
    26   0.11244   2.92     239 16.7 18.2   16.7 18.2   16.8 18.1   17.4  0.0   17.6 17.3   17.6 17.3   16.8 18.1   17.6 17.3
    27   0.11692   2.87     220 16.1 16.9   16.1 16.9   17.2 15.8   16.5  0.0   15.1 17.9   15.1 17.9   17.2 15.8   15.1 17.9
    28   0.12141   2.82     246 13.9 16.2   13.9 16.2   15.3 14.7   15.0  0.0   14.3 15.6   14.3 15.6   15.3 14.7   14.3 15.6
    29   0.12589   2.77     253 14.6 14.2   14.6 14.2   14.1 14.7   14.4  0.0   14.5 14.4   14.5 14.4   14.1 14.7   14.5 14.4
    30   0.13038   2.72     252 12.7 12.6   12.7 12.6   11.7 13.6   12.7  0.0   13.3 11.9   13.3 11.9   11.7 13.6   13.3 11.9
    31   0.13486   2.68     244 11.6 12.4   11.6 12.4   11.5 12.4   12.0  0.0   12.3 11.7   12.3 11.7   11.5 12.4   12.3 11.7
    32   0.13934   2.64     268 10.5 10.4   10.5 10.4   10.3 10.7   10.5  0.0    9.6 11.4    9.6 11.4   10.3 10.7    9.6 11.4
    33   0.14383   2.60     269 10.2 10.7   10.2 10.7   10.1 10.8   10.4  0.0   10.4 10.5   10.4 10.5   10.1 10.8   10.4 10.5
    34   0.14831   2.56     276  8.4  9.3    8.4  9.3    9.2  8.4    8.8  0.0    9.0  8.7    9.0  8.7    9.2  8.4    9.0  8.7
    35   0.15280   2.52     244  8.1  8.4    8.1  8.4    8.3  8.3    8.3  0.0    8.7  7.9    8.7  7.9    8.3  8.3    8.7  7.9
    36   0.15728   2.49     266  7.8  7.4    7.8  7.4    7.9  7.4    7.6  0.0    7.7  7.5    7.7  7.5    7.9  7.4    7.7  7.5
    37   0.16177   2.45     312  6.4  7.5    6.4  7.5    6.8  7.1    7.0  0.0    6.7  7.2    6.7  7.2    6.8  7.1    6.7  7.2
    38   0.16625   2.42     278  5.4  6.0    5.4  6.0    5.8  5.5    5.7  0.0    5.6  5.7    5.6  5.7    5.8  5.5    5.6  5.7
    39   0.17074   2.39     265  6.1  5.6    6.1  5.6    6.2  5.5    5.9  0.0    6.2  5.6    6.2  5.6    6.2  5.5    6.2  5.6
    40   0.17522   2.36     291  5.9  6.2    5.9  6.2    6.2  5.9    6.0  0.0    6.2  5.9    6.2  5.9    6.2  5.9    6.2  5.9
    41   0.17971   2.33     304  5.4  4.8    5.4  4.8    4.8  5.4    5.1  0.0    5.0  5.2    5.0  5.2    4.8  5.4    5.0  5.2
    42   0.18419   2.30     296  4.7  4.3    4.7  4.3    4.7  4.4    4.5  0.0    4.8  4.2    4.8  4.2    4.7  4.4    4.8  4.2
    43   0.18867   2.28     297  4.4  3.7    4.4  3.7    3.8  4.3    4.1  0.0    3.8  4.4    3.8  4.4    3.8  4.3    3.8  4.4
    44   0.19316   2.25     306  3.9  4.4    3.9  4.4    4.0  4.4    4.1  0.0    3.8  4.5    3.8  4.5    4.0  4.4    3.8  4.5
    45   0.19764   2.22     297  4.3  4.4    4.3  4.4    4.7  4.1    4.4  0.0    4.2  4.5    4.2  4.5    4.7  4.1    4.2  4.5
    46   0.20213   2.20     335  3.0  3.0    3.0  3.0    3.1  2.9    3.0  0.0    3.3  2.7    3.3  2.7    3.1  2.9    3.3  2.7

         Totals:           9611 14.9 15.4   14.9 15.4   15.1 15.2   15.2  0.0   15.1 15.2   15.1 15.2   15.1 15.2   15.1 15.2

 Amplitudes will be scaled by     0.872 from sqrt(I)


Header Information to Output MTZ File


 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: /tmp/junk_one4_2_E3_001_trunc.mtz 

 * Title:

 one4_2_E3_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_E3
          Unspecified
             49.7910   69.3207   59.9308   90.0000  111.6630   90.0000
             0.92661

 * Number of Columns = 18

 * Number of Reflections = 9611

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_w3 SIGF_w3 DANO_w3 SIGDANO_w3 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)

   49.7910   69.3207   59.9308   90.0000  111.6630   90.0000 

 *  Resolution Range :

    0.00032    0.20661     (     55.728 -      2.200 A )

 * Sort Order :

      1     2     3     4     5

 * Space group = 'C2' (number     5)






 Number of reflections input =       9611
 Number of terms output      =       9611


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) :
                 9183    8.6   17.7   26.9   35.2   42.4   48.8   54.4   59.5   64.3   68.1      2.58   13.89  120.28    0.54    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) :
                  428   23.1   32.7   37.9   45.6   50.9   54.4   58.4   61.2   65.0   66.8      2.79   11.47   59.46   21.74    0.03



Cumulative Intensity Distribution



">For inline graphs use a Java browser

Mean Amplitude vs. Resolution

For inline graphs use a Java browser

    TOTALS          9611 10244.67   434.40    23.58    15.16    61.60     2.36    26.09    30.22



 Minimum F =      0.659
   with SD =      0.328
 Maximum F =    658.837
   with SD =     18.415



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:    53.20    56.41    83.76        62.26

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



 number A-AX reflections less than 30.0 degrees from dir1      5300
 number B-AX reflections less than 30.0 degrees from dir2      5028
 number C-AX reflections less than 30.0 degrees from dir3      5340
 number overall reflections      38444



 TRUNCATE:  Normal termination
Times: User:       0.3s System:    0.0s Elapsed:     0:00