#CCP4I VERSION CCP4Interface 1.4.4.2
#CCP4I SCRIPT LOG cad
#CCP4I DATE 22 Nov 2006  15:52:05
#CCP4I USER phzwart
#CCP4I PROJECT betty
#CCP4I JOB_ID 4
#CCP4I SCRATCH /tmp/phzwart
#CCP4I HOSTNAME rosie.lbl.gov
#CCP4I PID 11520

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<pre>
 
 ###############################################################
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 ### CCP4 6.0: CAD                version 6.0       : 01/08/06##
 ###############################################################
 User: phzwart  Run date: 22/11/2006 Run time: 15:52:05 


 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.

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 Data line--- title [No title given]
 Data line--- monitor BRIEF
 Data line--- labin file 1     ALL
 Data line--- labin file 2     E1 = F     E2 = SIGF
 Data line--- labout file 2     E1 = dum1     E2 = sdum1
 Data line--- ctypin file 2     E1 = F     E2 = Q
 Comment line--- ## This script run with the command   ##########
 Comment line--- # cad HKLIN1 "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/ecalc.mtz" HKLIN2 "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/tmp.mtz" HKLOUT "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/combo.mtz"
 Comment line--- ################################################
 No CTYP lines input for file:  1
    Indices output even if all data items flagged "missing"
 Warning, NOT all LABOUT data lines given

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN1   Filename: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/ecalc.mtz 

 * Title:

 [No title given]

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

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

        1 project
          crystal
          dataset
             76.7480   76.7480   76.7480   90.0000   90.0000   90.0000
             1.00000

 * Number of Columns = 11

 * Number of Reflections = 2454

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L FP SIGFP R-free-flags F_ECALC E SIGE F2OR E2OR

 * Column Types :

 H H H F Q I F E Q J J

 * Associated datasets :

 0 0 0 1 1 1 1 1 1 1 1

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

   76.7480   76.7480   76.7480   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00204    0.22715     (     22.157 -      2.098 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'I 4 3 2' (number     211)


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /net/rosie/scratch1/phzwart/phenix//phenix-1.25b/ext_ref_files/solve/syminfo.lib

Reciprocal space symmetry: 
Space group: "I 4 3 2" Point group: "PG432" Laue group: "m3barm" 
Reference asymmetric unit: "k>=l and l>=h and h>=0" 
  (change of basis may be applied) 

 Spacegroup 211 "I 4 3 2" 
 Original indices for reflection hkl with symmetry number ISYM 

                              Bijvoet positive 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   1  +h,+k,+l       3  -k,+h,+l       5  -h,-k,+l       7  +k,-h,+l    
  ISYM   9  +h,-k,-l      11  +k,+h,-l      13  -h,+k,-l      15  -k,-h,-l    
  ISYM  17  +l,+h,+k      19  -h,+l,+k      21  -l,-h,+k      23  +h,-l,+k    
  ISYM  25  +l,-h,-k      27  +h,+l,-k      29  -l,+h,-k      31  -h,-l,-k    
  ISYM  33  +k,+l,+h      35  +k,-l,-h      37  +l,+k,-h      39  -k,+l,-h    
  ISYM  41  -l,-k,-h      43  -k,-l,+h      45  +l,-k,+h      47  -l,+k,+h    

                              Bijvoet negative 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   2  -h,-k,-l       4  +k,-h,-l       6  +h,+k,-l       8  -k,+h,-l    
  ISYM  10  -h,+k,+l      12  -k,-h,+l      14  +h,-k,+l      16  +k,+h,+l    
  ISYM  18  -l,-h,-k      20  +h,-l,-k      22  +l,+h,-k      24  -h,+l,-k    
  ISYM  26  -l,+h,+k      28  -h,-l,+k      30  +l,-h,+k      32  +h,+l,+k    
  ISYM  34  -k,-l,-h      36  -k,+l,+h      38  -l,-k,+h      40  +k,-l,+h    
  ISYM  42  +l,+k,+h      44  +k,+l,-h      46  -l,+k,-h      48  +l,-k,-h    


 Chosen Asymmetric unit of reciprocal space: 
 [m3m] hkl:h>=0, k>=0, l>=0 with k>=l, and l>=h


 ** "Missing" flag set in HKLIN1 to Nan:


 ** "Missing" entries LISTED as           -999.000
 Data line--- LABIN  E1=FP  E2=SIGFP  E3=R-free-flags  E4=F_ECALC  E5=E  E6=SIGE  E7=F2OR  E8=E2OR


 After Processing File_Number:  1
 Number of columns so far    :  11
 Accumulated Out_Put_MTZ_labels are:
  E11=FP  E21=SIGFP  E31=R-free-flags  E41=F_ECALC
  E51=E  E61=SIGE  E71=F2OR  E81=E2OR
 


 MTZOUT_LABELS are H K L and -
  FP  SIGFP  R-free-flags  F_ECALC
  E  SIGE  F2OR  E2OR
 

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN2   Filename: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/tmp.mtz 

 * Title:

 

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 0

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


 * Number of Columns = 5

 * Number of Reflections = 21166

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L F SIGF

 * Column Types :

 H H H F Q

 * Associated datasets :

 0 0 0 0 0

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

   76.7480   76.7480   76.7480   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00034    0.99996     (     54.233 -      1.000 A )

 * Sort Order :

      1     2     3     0     0

 * Space group = 'I 4 3 2' (number     211)

 Data line--- LABIN  E1 = F     E2 = SIGF
 Data line--- LABOUT E1 = dum1     E2 = sdum1


 After Processing File_Number:  2
 Number of columns so far    :  13
 Accumulated Out_Put_MTZ_labels are:
  E11=FP  E21=SIGFP  E31=R-free-flags  E41=F_ECALC
  E51=E  E61=SIGE  E71=F2OR  E81=E2OR
  E12=dum1  E22=sdum1 


 MTZOUT_LABELS are H K L and -
  FP  SIGFP  R-free-flags  F_ECALC
  E  SIGE  F2OR  E2OR
  dum1  sdum1 
        3 sort keys, in columns    1   2   3




 Data line--- LABIN  E1=FP  E2=SIGFP  E3=R-free-flags  E4=F_ECALC  E5=E  E6=SIGE  E7=F2OR  E8=E2OR

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN1   Filename: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/ecalc.mtz 

 * Title:

 [No title given]

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

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

        1 project
          crystal
          dataset
             76.7480   76.7480   76.7480   90.0000   90.0000   90.0000
             1.00000

 * Number of Columns = 11

 * Number of Reflections = 2454

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L FP SIGFP R-free-flags F_ECALC E SIGE F2OR E2OR

 * Column Types :

 H H H F Q I F E Q J J

 * Associated datasets :

 0 0 0 1 1 1 1 1 1 1 1

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

   76.7480   76.7480   76.7480   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00204    0.22715     (     22.157 -      2.098 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'I 4 3 2' (number     211)


 Reading from HKLIN mtz file_Number = :1
 This file written with MTZLIB Version Number : MTZ:V1.1  
 File HKLIN1 contains a total of     11 Columns
 and a total of       2454 Reflections

  ******   EPSILON ZONES -  Reflection Classes and their multiplicity ****** 

  EPSILON Zone   1
  Reflections of type  h00 
  Multiplicity   8

  EPSILON Zone   2
  Reflections of type  0k0 
  Multiplicity   8

  EPSILON Zone   3
  Reflections of type  00l 
  Multiplicity   8

  EPSILON Zone   4
  Reflections of type  hh0 
  Multiplicity   4

  EPSILON Zone   5
  Reflections of type  h0h 
  Multiplicity   4

  EPSILON Zone   6
  Reflections of type  0kk 
  Multiplicity   4

  EPSILON Zone   7
  Reflections of type  h -h0 
  Multiplicity   4

  EPSILON Zone   8
  Reflections of type  h0 -h 
  Multiplicity   4

  EPSILON Zone   9
  Reflections of type  0k -k 
  Multiplicity   4

  EPSILON Zone   10
  Reflections of type  hhh 
  Multiplicity   6

  EPSILON Zone   11
  Reflections of type  hkl 
  Multiplicity   2

  ******   CENTRIC ZONES  ****** 

  CENTRIC Zone   1
  Reflections of type  0kl 

  CENTRIC Zone   2
  Reflections of type  h0l 

  CENTRIC Zone   3
  Reflections of type  hk0 

  CENTRIC Zone   4
  Reflections of type  hhl 

  CENTRIC Zone   5
  Reflections of type  hkh 

  CENTRIC Zone   6
  Reflections of type  hkk 

  CENTRIC Zone   7
  Reflections of type  h -hl 

  CENTRIC Zone   8
  Reflections of type  hk -h 

  CENTRIC Zone   9
  Reflections of type  hk -k 



 For file HKLIN1
 Total Number of HKL read                         =       2454
 Total Number of HKL systematic absent            =          0
 Total Number of HKL reject for resolution limits =          0
 Total Number of HKL passed to sort for this file =       3255
 Data line--- LABIN  E1 = F     E2 = SIGF

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN2   Filename: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/tmp.mtz 

 * Title:

 

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 0

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


 * Number of Columns = 5

 * Number of Reflections = 21166

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L F SIGF

 * Column Types :

 H H H F Q

 * Associated datasets :

 0 0 0 0 0

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

   76.7480   76.7480   76.7480   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00034    0.99996     (     54.233 -      1.000 A )

 * Sort Order :

      1     2     3     0     0

 * Space group = 'I 4 3 2' (number     211)


 Reading from HKLIN mtz file_Number = :2
 This file written with MTZLIB Version Number : MTZ:V1.1  
 File HKLIN2 contains a total of      5 Columns
 and a total of      21166 Reflections


 For file HKLIN2
 Total Number of HKL read                         =      21166
 Total Number of HKL systematic absent            =          0
 Total Number of HKL reject for resolution limits =          0
 Total Number of HKL passed to sort for this file =      24384


 Total number read for all files    =      23620
 Total passed to sort for all files =      27639
 Total number systematic absent     =          0
 Total number rejected outside resol=          0


 Number of columns per file:
 File_Number =    1 Number_Columns_Selected =     8

 File_Number =    2 Number_Columns_Selected =     2

 Data line--- LABOUT E11=FP E21=SIGFP E31=R-free-flags E41=F_ECALC E51=E E61=SIGE E71=F2OR E81=E2OR E12=dum1 E22=sdum1

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/combo.mtz 

 * Title:

 [No title given] [No title given]

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

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

        1 project
          crystal
          dataset
             76.7480   76.7480   76.7480   90.0000   90.0000   90.0000
             1.00000

 * Number of Columns = 13

 * Number of Reflections = 21166

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L dum1 sdum1 FP SIGFP R-free-flags F_ECALC E SIGE F2OR E2OR

 * Column Types :

 H H H F Q F Q I F E Q J J

 * Associated datasets :

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

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

   76.7480   76.7480   76.7480   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00034    0.99996     (     54.269 -      1.000 A )

 * Sort Order :

      1     2     3     0     0

 * Space group = 'I 4 3 2' (number     211)



 Total number from Sorting Routine =      27639
 Final Total of Unique records to HKLOUT =      21166
 Final Total of Missing records to HKLOUT =      18712
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 CAD:   *** Normal Termination of CAD ***
Times: User:       0.9s System:    0.0s Elapsed:     0:01  
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#CCP4I TERMINATION STATUS 1 
#CCP4I TERMINATION TIME 22 Nov 2006  15:52:06
#CCP4I MESSAGE Task completed successfully