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: 15:33:54 


 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_E1_001 dataset
 Data line--- truncate yes
 Data line--- nresidue 150
 Data line--- PNAME final_hhtk_e1
 Data line--- DNAME w1
 Data line--- labout  F=F_w1  SIGF=SIGF_w1 DANO=DANO_w1 SIGDANO=SIGDANO_w1  


Input MTZ File



 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /tmp/junk_one4_2_E1_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_E1
          Unspecified
             49.8863   69.2098   60.0756   90.0000  111.8269   90.0000
             0.91938

 * Number of Columns = 9

 * Number of Reflections = 9625

 * 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)

   49.8863   69.2098   60.0756   90.0000  111.8269   90.0000 

 *  Resolution Range :

    0.00032    0.20660     (     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:          49.89       69.21       60.08       90.00      111.83       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/final_hhtk_e1/w1.truncate"

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



New data block "data_final_hhtk_e1[w1]" 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 =      55.73      2.20
            as  4sinsq/lsq =    0.00032   0.20660


   Resolution limits used for scaling in As =       4.00      2.20
                             as  4sinsq/lsq =    0.06250   0.20660

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                        =      192548.9
 F000                                    =       35684.0
 fraction of unit cell occupied by atoms =         0.494  =====
 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      9625 reflections were included in the Wilson plot

1
1       |                                                                                                                        
        |         *                                                                                                              
        |      *                                                                                                                 
        |                     *                 *                                                                                
        |                   *              *         *                                                                           
        |           *                    *         *    *    * *                                                                 
     -20+              *         *                                                                                               
        |    *           *            *       *                                                                                  
        |                          *                      *                                                                      
        |                                                                                                                        
        |                                                         *                                                              
        |                                                                                                                        
        |                                                                                                                        
        |                                                                                                                        
     -25+                                                                                                                        
        |                                                            *                                                           
        |                                                                                                                        
        |                                                                                                                        
        |                                                                                                                        
        |                                                              *                                                         
        |                                                                 *                                                      
     -30+                                                                                                                        
 l      |                                                                                                                        
 o      |                                                                                                                        
 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:  3.9668  2.2129
  LSQ Line Gradient =         -51.185417
 Uncertainty in Gradient  =      0.2239E+01
  X Intercept          =     -0.1885E-01
 Uncertainty in Intercept =      0.1571E+00



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


 Least squares straight line gives:   B  = 51.185        SCALE  =   1.01903
    where  F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2) 







 $TABLE: Wilson Plot - Suggested Bfactor 51.2:
 $GRAPHS: Wilson plot -Suggested Bfactor 51.2: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    45    78    204555.   0.0034 17.21     26062     -2.06036         15036     -2.61041
   2   107   127    199349.   0.0074 11.63     36488     -1.69808         30742     -1.86944
   3   141   157    193090.   0.0119  9.16     36955     -1.65346         33189     -1.76094
   4   202   204    186645.   0.0165  7.78     27235     -1.92469         26968     -1.93454
   5   223   223    180991.   0.0214  6.83     24831     -1.98635         24831     -1.98635
   6   226   240    174913.   0.0262  6.18     21789     -2.08289         20518     -2.14299
   7   248   259    169823.   0.0308  5.70     25756     -1.88609         24662     -1.92949
   8   274   280    164848.   0.0356  5.30     26835     -1.81530         26260     -1.83697
   9   285   289    159723.   0.0402  4.99     22379     -1.96532         22069     -1.97925
  10   302   304    155231.   0.0449  4.72     19096     -2.09545         18970     -2.10205
  11   334   336    151116.   0.0495  4.50     18898     -2.07900         18785     -2.08497
  12   325   327    146411.   0.0543  4.29     22094     -1.89113         21958     -1.89727
  13   352   364    142611.   0.0589  4.12     22348     -1.85339         21611     -1.88691
  14   368   370    138715.   0.0635  3.97     17927     -2.04611         17830     -2.05153
  15   387   389    134616.   0.0685  3.82     22434     -1.79184         22319     -1.79699
  16   380   386    131480.   0.0730  3.70     19086     -1.92992         18789     -1.94559
  17   400   400    127651.   0.0778  3.59     20149     -1.84617         20149     -1.84617
  18   421   427    124496.   0.0824  3.48     18726     -1.89436         18463     -1.90851
  19   418   420    121673.   0.0870  3.39     14364     -2.13662         14295     -2.14140
  20   432   434    118081.   0.0918  3.30     17526     -1.90768         17445     -1.91230
  21   460   460    115531.   0.0963  3.22     16484     -1.94714         16484     -1.94714
  22   447   447    112718.   0.1011  3.14     11691     -2.26604         11691     -2.26604
  23   482   488    109773.   0.1058  3.07      8284     -2.58403          8183     -2.59641
  24   480   482    107264.   0.1106  3.01      6099     -2.86715          6074     -2.87130
  25   512   512    104831.   0.1153  2.95      5519     -2.94416          5519     -2.94416
  26   455   455    102285.   0.1199  2.89      3752     -3.30548          3752     -3.30548
  27   522   522    100145.   0.1245  2.83      3256     -3.42627          3256     -3.42627
  28   544   544     97780.   0.1292  2.78      2997     -3.48512          2997     -3.48512
  29   518   518     95585.   0.1340  2.73      2090     -3.82285          2090     -3.82285
  30   538   538     93668.   0.1387  2.69      2102     -3.79700          2102     -3.79700
  31   529   531     91420.   0.1433  2.64      1663     -4.00656          1657     -4.01033
  32   564   568     89651.   0.1479  2.60      1577     -4.04044          1566     -4.04751
  33   552   552     87882.   0.1525  2.56      1386     -4.14960          1386     -4.14960
  34   562   564     85737.   0.1574  2.52      1235     -4.24022          1231     -4.24377
  35   619   621     84131.   0.1621  2.48      1098     -4.33858          1095     -4.34180
  36   582   584     82462.   0.1667  2.45       852     -4.57225           849     -4.57568
  37   568   570     80772.   0.1713  2.42       862     -4.54004           859     -4.54355
  38   590   590     79232.   0.1761  2.38       853     -4.53143           853     -4.53143
  39   638   642     77654.   0.1808  2.35       796     -4.58064           791     -4.58689
  40   638   638     76147.   0.1855  2.32       715     -4.66755           715     -4.66755
  41   609   609     74776.   0.1902  2.29       614     -4.80185           614     -4.80185
  42   634   638     73289.   0.1950  2.26       631     -4.75468           627     -4.76097
  43   626   626     71970.   0.1996  2.24       701     -4.63201           701     -4.63201
  44   698   696     70737.   0.2042  2.21       481     -4.99041           483     -4.98754
 $$

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   12747.7  587.9       23       40
     2   0.00501   0.00970     10.15   18075.0  701.0       54       64
     3   0.00970   0.01439      8.34   18347.3  635.3       71       79
     4   0.01439   0.01907      7.24   13617.7  430.7      101      102
     5   0.01907   0.02376      6.49   12360.2  364.6      112      112
     6   0.02376   0.02845      5.93   10894.4  388.8      113      120
     7   0.02845   0.03314      5.49   12878.0  433.6      124      130
     8   0.03314   0.03783      5.14   13417.6  436.2      137      140
     9   0.03783   0.04252      4.85   11150.4  365.4      143      145
    10   0.04252   0.04720      4.60    9547.8  320.5      151      152
    11   0.04720   0.05189      4.39    9449.0  307.2      167      168
    12   0.05189   0.05658      4.20   11012.9  351.5      163      164
    13   0.05658   0.06127      4.04   11174.0  365.9      176      182
    14   0.06127   0.06596      3.89    8963.5  287.4      184      185
    15   0.06596   0.07064      3.76   11188.2  358.4      194      195
    16   0.07064   0.07533      3.64    9542.8  300.0      190      193
    17   0.07533   0.08002      3.54   10074.3  306.5      200      200
    18   0.08002   0.08471      3.44    9340.8  320.1      211      214
    19   0.08471   0.08940      3.34    7181.9  232.7      209      210
    20   0.08940   0.09408      3.26    8763.1  301.6      216      217
    21   0.09408   0.09877      3.18    8242.1  263.3      230      230
    22   0.09877   0.10346      3.11    5832.6  197.1      224      224
    23   0.10346   0.10815      3.04    4142.2  145.8      241      244
    24   0.10815   0.11284      2.98    3049.6  116.7      240      241
    25   0.11284   0.11752      2.92    2759.5  110.9      256      256
    26   0.11752   0.12221      2.86    1871.9   86.0      228      228
    27   0.12221   0.12690      2.81    1627.8   84.2      261      261
    28   0.12690   0.13159      2.76    1498.5   77.4      272      272
    29   0.13159   0.13628      2.71    1045.0   66.1      259      259
    30   0.13628   0.14097      2.66    1050.9   66.1      269      269
    31   0.14097   0.14565      2.62     830.2   62.5      265      266
    32   0.14565   0.15034      2.58     788.5   60.2      282      284
    33   0.15034   0.15503      2.54     693.0   59.7      276      276
    34   0.15503   0.15972      2.50     617.5   58.3      281      282
    35   0.15972   0.16441      2.47     548.3   57.8      310      311
    36   0.16441   0.16909      2.43     426.1   55.6      291      292
    37   0.16909   0.17378      2.40     431.0   55.9      284      285
    38   0.17378   0.17847      2.37     426.5   57.5      295      295
    39   0.17847   0.18316      2.34     397.9   57.2      319      321
    40   0.18316   0.18785      2.31     357.7   58.3      319      319
    41   0.18785   0.19253      2.28     306.6   58.5      305      305
    42   0.19253   0.19722      2.25     315.6   61.1      317      319
    43   0.19722   0.20191      2.23     350.3   64.9      313      313
    44   0.20191   0.20660      2.20     240.6   62.9      349      348



 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      23 22.3 25.5   22.3 25.5   23.3 24.0   23.7  0.0   23.6 23.8   23.6 23.8   23.3 24.0   23.6 23.8
     2   0.00501  10.15      54 29.0 31.5   29.0 31.5   29.7 30.3   29.9  0.0   30.4 29.5   30.4 29.5   29.7 30.3   30.4 29.5
     3   0.00970   8.34      71 31.3 33.5   31.3 33.5   33.0 31.9   32.4  0.0   31.4 33.5   31.4 33.5   33.0 31.9   31.4 33.5
     4   0.01439   7.24     101 30.6 34.8   30.6 34.8   32.3 32.5   32.4  0.0   32.7 32.1   32.7 32.1   32.3 32.5   32.7 32.1
     5   0.01907   6.49     112 33.0 35.0   33.0 35.0   34.3 33.7   34.0  0.0   34.1 33.9   34.1 33.9   34.3 33.7   34.1 33.9
     6   0.02376   5.93     113 29.2 29.1   29.2 29.1   28.8 29.5   29.2  0.0   29.7 28.6   29.7 28.6   28.8 29.5   29.7 28.6
     7   0.02845   5.49     124 28.5 31.1   28.5 31.1   29.2 30.4   29.8  0.0   29.4 30.1   29.4 30.1   29.2 30.4   29.4 30.1
     8   0.03314   5.14     137 30.2 31.8   30.2 31.8   31.0 31.1   31.0  0.0   31.6 30.5   31.6 30.5   31.0 31.1   31.6 30.5
     9   0.03783   4.85     143 28.3 30.7   28.3 30.7   28.9 30.1   29.4  0.0   29.2 29.8   29.2 29.8   28.9 30.1   29.2 29.8
    10   0.04252   4.60     151 27.8 31.0   27.8 31.0   29.6 29.1   29.3  0.0   28.7 29.8   28.7 29.8   29.6 29.1   28.7 29.8
    11   0.04720   4.39     167 29.9 30.3   29.9 30.3   30.7 29.6   30.1  0.0   29.8 30.5   29.8 30.5   30.7 29.6   29.8 30.5
    12   0.05189   4.20     163 29.4 30.2   29.4 30.2   29.6 30.0   29.8  0.0   28.9 30.7   28.9 30.7   29.6 30.0   28.9 30.7
    13   0.05658   4.04     176 27.7 29.9   27.7 29.9   29.2 28.3   28.8  0.0   28.4 29.3   28.4 29.3   29.2 28.3   28.4 29.3
    14   0.06127   3.89     184 28.9 30.0   28.9 30.0   29.0 29.8   29.4  0.0   29.4 29.4   29.4 29.4   29.0 29.8   29.4 29.4
    15   0.06596   3.76     194 28.9 28.7   28.9 28.7   28.8 28.8   28.8  0.0   29.2 28.3   29.2 28.3   28.8 28.8   29.2 28.3
    16   0.07064   3.64     190 27.2 28.1   27.2 28.1   26.6 28.7   27.6  0.0   27.0 28.4   27.0 28.4   26.6 28.7   27.0 28.4
    17   0.07533   3.54     200 26.0 28.3   26.0 28.3   27.7 26.6   27.2  0.0   26.0 28.2   26.0 28.2   27.7 26.6   26.0 28.2
    18   0.08002   3.44     211 26.3 28.0   26.3 28.0   27.9 26.3   27.1  0.0   27.4 26.8   27.4 26.8   27.9 26.3   27.4 26.8
    19   0.08471   3.34     209 26.1 25.9   26.1 25.9   26.2 25.8   26.0  0.0   26.6 25.2   26.6 25.2   26.2 25.8   26.6 25.2
    20   0.08940   3.26     216 24.8 26.5   24.8 26.5   25.0 26.3   25.6  0.0   26.0 25.2   26.0 25.2   25.0 26.3   26.0 25.2
    21   0.09408   3.18     230 26.1 26.0   26.1 26.0   25.5 26.6   26.1  0.0   25.5 26.6   25.5 26.6   25.5 26.6   25.5 26.6
    22   0.09877   3.11     224 23.9 24.9   23.9 24.9   24.3 24.4   24.4  0.0   23.2 25.4   23.2 25.4   24.3 24.4   23.2 25.4
    23   0.10346   3.04     241 22.3 23.5   22.3 23.5   22.9 22.8   22.9  0.0   22.6 23.2   22.6 23.2   22.9 22.8   22.6 23.2
    24   0.10815   2.98     240 20.8 21.4   20.8 21.4   20.2 22.0   21.1  0.0   21.7 20.4   21.7 20.4   20.2 22.0   21.7 20.4
    25   0.11284   2.92     256 19.0 20.7   19.0 20.7   19.5 20.2   19.9  0.0   19.7 20.0   19.7 20.0   19.5 20.2   19.7 20.0
    26   0.11752   2.86     228 17.4 18.5   17.4 18.5   18.9 16.9   18.0  0.0   16.9 19.0   16.9 19.0   18.9 16.9   16.9 19.0
    27   0.12221   2.81     261 16.0 16.9   16.0 16.9   16.4 16.4   16.4  0.0   15.7 17.2   15.7 17.2   16.4 16.4   15.7 17.2
    28   0.12690   2.76     272 15.7 16.3   15.7 16.3   15.4 16.4   16.0  0.0   15.8 16.1   15.8 16.1   15.4 16.4   15.8 16.1
    29   0.13159   2.71     259 13.6 13.3   13.6 13.3   12.3 14.7   13.5  0.0   14.0 13.0   14.0 13.0   12.3 14.7   14.0 13.0
    30   0.13628   2.66     269 13.7 13.7   13.7 13.7   13.1 14.3   13.7  0.0   13.7 13.7   13.7 13.7   13.1 14.3   13.7 13.7
    31   0.14097   2.62     265 11.8 11.4   11.8 11.4   11.7 11.6   11.6  0.0   11.0 12.3   11.0 12.3   11.7 11.6   11.0 12.3
    32   0.14565   2.58     282 10.9 12.5   10.9 12.5   11.3 12.0   11.7  0.0   12.0 11.3   12.0 11.3   11.3 12.0   12.0 11.3
    33   0.15034   2.54     276  9.8 10.8    9.8 10.8   10.8  9.8   10.3  0.0   10.4 10.2   10.4 10.2   10.8  9.8   10.4 10.2
    34   0.15503   2.50     281  9.5  9.4    9.5  9.4    9.7  9.3    9.5  0.0   10.1  8.6   10.1  8.6    9.7  9.3   10.1  8.6
    35   0.15972   2.47     310  7.8  9.0    7.8  9.0    8.3  8.5    8.4  0.0    7.8  8.9    7.8  8.9    8.3  8.5    7.8  8.9
    36   0.16441   2.43     291  7.1  7.2    7.1  7.2    7.1  7.3    7.2  0.0    7.2  7.1    7.2  7.1    7.1  7.3    7.2  7.1
    37   0.16909   2.40     284  7.2  7.5    7.2  7.5    7.7  6.9    7.3  0.0    7.7  7.0    7.7  7.0    7.7  6.9    7.7  7.0
    38   0.17378   2.37     295  6.8  7.0    6.8  7.0    7.1  6.8    6.9  0.0    7.2  6.7    7.2  6.7    7.1  6.8    7.2  6.7
    39   0.17847   2.34     319  6.9  6.3    6.9  6.3    6.5  6.6    6.6  0.0    6.5  6.7    6.5  6.7    6.5  6.6    6.5  6.7
    40   0.18316   2.31     319  6.2  5.4    6.2  5.4    5.8  5.9    5.8  0.0    6.2  5.3    6.2  5.3    5.8  5.9    6.2  5.3
    41   0.18785   2.28     305  5.4  4.8    5.4  4.8    5.0  5.3    5.1  0.0    4.8  5.4    4.8  5.4    5.0  5.3    4.8  5.4
    42   0.19253   2.25     317  5.0  5.1    5.0  5.1    4.8  5.4    5.1  0.0    4.8  5.4    4.8  5.4    4.8  5.4    4.8  5.4
    43   0.19722   2.23     313  5.4  5.4    5.4  5.4    5.5  5.4    5.4  0.0    5.3  5.6    5.3  5.6    5.5  5.4    5.3  5.6
    44   0.20191   2.20     349  3.9  4.1    3.9  4.1    4.1  3.8    4.0  0.0    4.2  3.8    4.2  3.8    4.1  3.8    4.2  3.8

         Totals:           9625 16.6 17.2   16.6 17.2   16.8 17.0   16.9  0.0   16.8 17.0   16.8 17.0   16.8 17.0   16.8 17.0

 Amplitudes will be scaled by     1.009 from sqrt(I)


Header Information to Output MTZ File


 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: /tmp/junk_one4_2_E1_001_trunc.mtz 

 * Title:

 one4_2_E1_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_E1
          Unspecified
             49.8863   69.2098   60.0756   90.0000  111.8269   90.0000
             0.91938

 * Number of Columns = 18

 * Number of Reflections = 9625

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_w1 SIGF_w1 DANO_w1 SIGDANO_w1 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)

   49.8863   69.2098   60.0756   90.0000  111.8269   90.0000 

 *  Resolution Range :

    0.00032    0.20660     (     55.769 -      2.200 A )

 * Sort Order :

      1     2     3     4     5

 * Space group = 'C2' (number     5)






 Number of reflections input =       9625
 Number of terms output      =       9625


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) :
                 9195    8.5   17.5   26.6   34.9   42.2   48.4   54.2   59.3   63.8   67.6      2.53   13.12  108.46    0.44    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) :
                  430   25.3   34.7   41.2   45.3   50.9   56.0   58.8   62.8   64.7   67.7      2.87   12.76   75.01   17.99    0.03



Cumulative Intensity Distribution



">For inline graphs use a Java browser

Mean Amplitude vs. Resolution

For inline graphs use a Java browser

    TOTALS          9625  8497.20   328.47    25.87    16.90    65.84     2.24    29.44    33.70



 Minimum F =      0.744
   with SD =      0.359
 Maximum F =    704.510
   with SD =     16.151



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:    55.10    61.05    89.96        66.52

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



 number A-AX reflections less than 30.0 degrees from dir1      5304
 number B-AX reflections less than 30.0 degrees from dir2      5052
 number C-AX reflections less than 30.0 degrees from dir3      5336
 number overall reflections      38496



 TRUNCATE:  Normal termination
Times: User:       0.4s System:    0.0s Elapsed:     0:04