#CCP4I VERSION CCP4Interface 1.3.9 #CCP4I SCRIPT LOG prephadata #CCP4I DATE 24 Jun 2003 14:02:53 #CCP4I USER mgwt #CCP4I PROJECT 2003test #CCP4I JOB_ID 35 #CCP4I SCRATCH /tmp/mgwt #CCP4I HOSTNAME bragg3 #CCP4I PID 2115




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 ### CCP4 4.2: MTZ2VARIOUS        version 4.2       : 06/08/02##
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 User: mgwt  Run date: 24/ 6/03  Run time:14:02:54


 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.



 Data line--- OUTPUT SHELX
 Data line--- labin  FPH=FHG2 SIGFPH=SIGFHG2 FP=FNAT SIGFP=SIGFNAT
 Data line--- resolution 10.0 3.5
 Data line--- exclude sigp 3.0

   Exclude reflections if:
       FP less than    3.0 SIGFP
       FPH less than    0.0 SIGFPH
       Difference greater than   0.0
 Data line--- exclude sigh 3.0

   Exclude reflections if:
       FP less than    3.0 SIGFP
       FPH less than    3.0 SIGFPH
       Difference greater than   0.0
 Data line--- exclude diff 272.07

   Exclude reflections if:
       FP less than    3.0 SIGFP
       FPH less than    3.0 SIGFPH
       Difference greater than 272.1
 Data line--- end

 FORMATTED      UNKNOWN file opened on unit  22

 Logical name: HKLOUT, Filename: /y/people/mgwt/TEST/rnase25_scaleit1HGDISO.hkl



 SHELX77 output to ASCII file assigned to HKLOUT 
 File has h k l  I sigmaI "ishelx-free" where "ishelx-free"= 1 or -1 
 - format(3i4,2f8.2,i4)
  If there is a FREE flag set those reflections will also have  the word FREE at the end of the line;
 this allows them to be "grepped" out of the file easily.


  (Q)QOPEN: file opened on unit  1      Status: READONLY

 Logical Name: HKLIN      Filename: /y/people/mgwt/TEST/rnase25_scaleit1.mtz


 HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 Scaling RNAse SA Derivatives (mir tutorial step 1).
 
 * Number of Datasets =   4
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 RNASE /
          NATIVE
             64.8970   78.3230   38.7920   90.0000   90.0000   90.0000
             1.54200
        2 RNASE /
          DERIV_HG
             64.9000   78.3200   38.7900   90.0000   90.0000   90.0000
             1.54200
        3 RNASE /
          DERIV_PT
             64.8500   78.5600   39.5100   90.0000   90.0000   90.0000
             1.54200
        4 RNASE /
          DERIV_I
             65.0000   78.6600   38.8100   90.0000   90.0000   90.0000
             1.54200
 
 * Number of Columns =  18
 
 * Number of Reflections =   7262
 
 * Missing value set to NaN in input mtz  file
 
 * Column Labels :
 
 H K L FNAT SIGFNAT FHG2 SIGFHG2 DANOHG2 SIGDANOHG2 FPTNCD25 SIGFPTNCD25
 DANOPTNCD25 SIGDANOPTNCD25 FIOD25 SIGFIOD25 DANOIOD25 SIGDANOIOD25 FreeR_flag
 
 * Column Types :
 
 H H H F Q F Q D Q F Q D Q F Q D Q I
 
 * Associated datasets :
 
    1   1   1   1   1   2   2   2   2   3   3   3   3   4   4   4   4   1
 
 * Cell Dimensions :
 
    64.8970   78.3230   38.7920   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00040     0.16000      (   50.000 -     2.500 A )
 
 * Sort Order :
 
      1     2     3     0     0
 
 * Space group = P212121  (number    19)
 
  In PGDEFN: Nsym =      4
   Number of primitive symmetry operators       4
   Number of  symmetry operators                4
   The point group for these symmetry operators is PG222
  Resorted symmetry( all primitives first)      1
      1.000     0.000     0.000     0.000
      0.000     1.000     0.000     0.000
      0.000     0.000     1.000     0.000
      0.000     0.000     0.000     1.000
  Resorted symmetry( all primitives first)      2
     -1.000     0.000     0.000     0.500
      0.000    -1.000     0.000     0.000
      0.000     0.000     1.000     0.500
      0.000     0.000     0.000     1.000
  Resorted symmetry( all primitives first)      3
      1.000     0.000     0.000     0.500
      0.000    -1.000     0.000     0.500
      0.000     0.000    -1.000     0.000
      0.000     0.000     0.000     1.000
  Resorted symmetry( all primitives first)      4
     -1.000     0.000     0.000     0.000
      0.000     1.000     0.000     0.500
      0.000     0.000    -1.000     0.500
      0.000     0.000     0.000     1.000
  **** ICENTR   gives  axis of centering *****
 
 
   No centering              (P spacegroups)
 
 
  **** Screw axes are: *****
 
 
    2  fold screw axis along A
 
 
    2 fold screw axis along B
 
 
    2 fold screw axis along C
 
 
 
 *** KLASS: a crystal class name used in MDF files ***
 
 
   ORTHORHOMBIC    MMM (PG222)         sgs 16 - 24
 * Input Program Labels :
 
 H K L FP SIGFP FPH SIGFPH FC PHIC W FPART PHIPART PHIB FOM FREE DP SIGDP ISYM
 I(+) SIGI(+) I(-) SIGI(-) F(+) SIGF(+) F(-) SIGF(-) I SIGI HLA HLB HLC HLD
 FPART_BULK_S PHIPART_BULK_S DUM1 DUM2 DUM3 DUM4 DUM5 DUM6 DUM7 DUM8 DUM9 DUM10
 IDUM1 IDUM2 IDUM3 IDUM4 IDUM5 IDUM6 IDUM7 IDUM8 IDUM9 IDUM10
 
 * Input File Labels :
 
 H K L FNAT SIGFNAT FHG2 SIGFHG2 DANOHG2 SIGDANOHG2 FPTNCD25 SIGFPTNCD25
 DANOPTNCD25 SIGDANOPTNCD25 FIOD25 SIGFIOD25 DANOIOD25 SIGDANOIOD25 FreeR_flag
 
 * Lookup Table : the number indicates the input column no.
 * Array element n corresponds to the nth program label
 
     1    2    3    4    5    6    7    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0
 

 *** You are inputting Fs . SHELX format requires Is. 
 *** The Fs will be squared and scaled by:  0.0453



  $TEXT:Warning: $$ comment $$
  WARNING: Fs will be converted to Is for output in SHELX format
  $$

 7 16 5  0.  0.  0.  0.  0.  0.
   7  16   5    0    0    0    1    0    0    0o
 10 9 4  0.  0.  0.  0.  0.  0.
  10   9   4    0    0    0    1    0    0    0o
 END OF INPUT

 Number of reflections   output =     2319

 Number in Working Set (indep)  =     2319
 Number in Free    Set (indep)  =        0
 Number  Missing       (indep)  =        0
 Number in Excluded Set (indep) =        0

 Number in Working Set (total)  =     2319
 Number in Free    Set (total)  =        0
 Number  Missing       (total)  =        0
 Number in Excluded Set (total) =        0

 Number rejected by EXCLUDE k/w =      240



 No. of reflections a) altogether b) to output c) independent   by resolution bins
   0.01000 -   0.01143        15         0         0
   0.01143 -   0.01287        20         0         0
   0.01287 -   0.01430        19         0         0
   0.01430 -   0.01573        20         0         0
   0.01573 -   0.01716        26         0         0
   0.01716 -   0.01860        28         0         0
   0.01860 -   0.02003        26        16        16
   0.02003 -   0.02146        30        29        29
   0.02146 -   0.02289        31        30        30
   0.02289 -   0.02433        33        32        32
   0.02433 -   0.02576        27        25        25
   0.02576 -   0.02719        42        41        41
   0.02719 -   0.02862        36        34        34
   0.02862 -   0.03006        41        38        38
   0.03006 -   0.03149        28        25        25
   0.03149 -   0.03292        40        39        39
   0.03292 -   0.03436        45        42        42
   0.03436 -   0.03579        46        45        45
   0.03579 -   0.03722        40        38        38
   0.03722 -   0.03865        37        36        36
   0.03865 -   0.04009        49        45        45
   0.04009 -   0.04152        41        39        39
   0.04152 -   0.04295        44        42        42
   0.04295 -   0.04438        55        50        50
   0.04438 -   0.04582        50        50        50
   0.04582 -   0.04725        45        44        44
   0.04725 -   0.04868        49        47        47
   0.04868 -   0.05011        51        47        47
   0.05011 -   0.05155        44        39        39
   0.05155 -   0.05298        59        51        51
   0.05298 -   0.05441        51        42        42
   0.05441 -   0.05584        56        48        48
   0.05584 -   0.05728        55        49        49
   0.05728 -   0.05871        57        51        51
   0.05871 -   0.06014        47        39        39
   0.06014 -   0.06158        53        47        47
   0.06158 -   0.06301        65        54        54
   0.06301 -   0.06444        52        44        44
   0.06444 -   0.06587        61        50        50
   0.06587 -   0.06731        60        53        53
   0.06731 -   0.06874        63        58        58
   0.06874 -   0.07017        56        49        49
   0.07017 -   0.07160        65        59        59
   0.07160 -   0.07304        53        46        46
   0.07304 -   0.07447        64        57        57
   0.07447 -   0.07590        58        49        49
   0.07590 -   0.07733        71        61        61
   0.07733 -   0.07877        64        54        54
   0.07877 -   0.08020        65        60        60
   0.08020 -   0.08163        73        62        62

 MTZ2VARIOUS:  Normal termination
 Times: User:       0.1s System:    0.0s Elapsed:    0:00
#CCP4I TERMINATION STATUS 1 #CCP4I TERMINATION TIME 24 Jun 2003 14:02:54 #CCP4I MESSAGE Task completed successfully