#CCP4I VERSION CCP4Interface 1.4.4.2
#CCP4I SCRIPT LOG acorn
#CCP4I DATE 22 Nov 2006  15:15:54
#CCP4I USER phzwart
#CCP4I PROJECT betty
#CCP4I JOB_ID 1
#CCP4I SCRATCH /tmp/phzwart
#CCP4I HOSTNAME rosie.lbl.gov
#CCP4I PID 29435

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<html> <!-- CCP4 HTML LOGFILE -->
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<pre>
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: ECALC              version 6.0       : 06/09/05##
 ###############################################################
 User: phzwart  Run date: 22/11/2006 Run time: 15:15:54 


 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.

<!--SUMMARY_END--></FONT></B>

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

 * Title:

 None

 * 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 = 6

 * Number of Reflections = 2454

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :

 Date 2006-11-22 Time 15:15:03 PST -0800                                         
 > program: iotbx.reflection_file_converter                                      
 > input file name: BWS11-I432-1t360.sca                                         
 > input directory: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data     
 > input labels: i_obs,sigma                                                     
 > R-free flags generated by iotbx.reflection_file_converter:                    
 >   Date 2006-11-22 Time 15:15:03 PST -0800                                     
 >   fraction: 0.1                                                               
 >   max_free: 2000                                                              
 >   size of work set: 2208                                                      
 >   size of free set: 246                                                       
 > output file name: betty.mtz                                                   
 > output directory: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data    

 * Column Labels :

 H K L FP SIGFP R-free-flags

 * Column Types :

 H H H F Q I

 * Associated datasets :

 0 0 0 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 = 'I432' (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


  ******   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 

 Data line--- title [No title given]
 Data line--- labin  FP=FP SIGFP=SIGFP
 Data line--- labout  FECALC=F_ECALC E=E SIGE=SIGE
 Data line--- spacegroup I432
  *** Resetting spacegroup from the MTZ one *** 


 SPACE GROUP         =  211  I 4 3 2   


 Comment line--- ## This script run with the command   ##########
 Comment line--- # ecalc HKLIN "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/betty.mtz" HKLOUT "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_ecalc1.mtz"
 Comment line--- ################################################

 *** Program options from keywords: 

   Exclude reflections if:

   Differences are NOT corrected for SIGMA component
   i.e. the difference is taken as the abs(DIFF_obs)



                    [No title given]                                                      




 SPACE GROUP         =  211  I 4 3 2   

 MAX RESOLUTION      =     2.098

 REFLNS/SHELL        =       200

 NO OF REFLNS WANTED =      2454


 Data line--- labout  FECALC=F_ECALC E=E SIGE=SIGE

 $TEXT:Number and range of reflections: $$ comment $$ 
    2454 REFLNS (Excluding missing ones),  MAX F =      293.

 MIN, MAX S =    0.0020    0.2272     RESOLUTION LIMITS =    22.155     2.098
 $$

 checking del sigp sigh sigcut     0.0000         0.0000         0.0000         0.0000         0.0000    




 Number of reflections considered            :    2454
 Number of reflections rejected (> DEL)      :       0
 Number of reflections rejected (Mod DEL < 0):       0
 Number of reflections rejected (FP<SIGCUT)  :       0
 Number of reflections rejected (FP>FPMAX)   :       0
 Number of reflections rejected (FPH<SIGCUT) :       0
 Number of reflections rejected (FPH>FPHMAX) :       0



    SHELL   NO OF REFLS   RESOLUTION    MEAN DSTAR^3     MEAN F^2    SMOOTHED F^2    MEAN E^2-1     MEAN(E^2-1)^2

        1          4255         4.79        0.004599        9691.          10750.        -0.098             1.005
        2          4360         3.81        0.013613       11617.          10171.         0.143             1.540
        3          4147         3.33        0.022628        8723.           9283.        -0.053             0.960
        4          4189         3.02        0.031642        7695.           6577.         0.143             1.587
        5          4431         2.81        0.040656        2942.           3847.        -0.253             0.736
        6          4129         2.64        0.049671        1207.           1599.        -0.261             0.628
        7          4389         2.51        0.058685         778.            886.        -0.151             0.852
        8          4054         2.40        0.067699         709.            685.         0.028             1.064
        9          4281         2.31        0.076714         559.            564.        -0.014             1.170
       10          4209         2.23        0.085728         425.            432.        -0.022             1.144
       11          4414         2.16        0.094742         315.            331.        -0.059             1.112
       12          4311         2.10        0.103757         257.            289.        -0.110             0.863





 Parity group      EEE      EEO      EOE      EOO      OEE      OEO      OOE      OOO
 <E^2>            0.941    0.000    0.000    0.939    0.000    0.934    0.948    0.000
 <(E^2-1)^2>      1.044    0.000    0.000    1.081    0.000    1.096    0.999    0.000
 Number           12745        0        0    12720        0    12840    12864        0




                 OBSERVED               THEORETICAL
 AVERAGE    ACENTRIC  CENTRIC   ACENTRIC  CENTRIC  HYPERCENTRIC

 E            0.856     0.794     0.886     0.798      0.718
 E^2          0.934     0.985     1.000     1.000      1.000
 E^3          1.207     1.569     1.329     1.596      1.916
 E^4          1.779     2.928     2.000     3.000      4.500
 E^5          2.916     6.063     3.323     6.383     12.260
 E^6          5.216    13.474     6.000    15.000     37.500
 |E^2-1|      0.707     0.970     0.736     0.968      1.145
 |E^2-1|^2    0.912     1.959     1.000     2.000      3.500
 |E^2-1|^3    2.115     7.327     2.000     8.000     26.000




 $TABLE: Cumulative distribution of Es:
 $GRAPHS: E v Fraction<E; F=FP;[No title given]                       :A:1,5,6,7,8: $$

    E    Number>=E  Number<E  N(E)[All:Obs]  N(E)[Cen:Theor]  N(E)[Cen:Obs]  N(E)[Acen:Theor]  N(E)[Acen:Obs]
 $$ $$

   0.00    2454          0        0.000           0.000           0.000           0.000            0.000
   0.05    2441         13        0.005           0.040           0.021           0.002            0.000
   0.10    2398         56        0.023           0.080           0.064           0.010            0.009
   0.15    2348        106        0.043           0.119           0.119           0.022            0.018
   0.20    2294        160        0.065           0.159           0.155           0.039            0.035
   0.25    2243        211        0.086           0.197           0.188           0.061            0.052
   0.30    2162        292        0.119           0.236           0.222           0.086            0.085
   0.35    2078        376        0.153           0.274           0.258           0.115            0.118
   0.40    1981        473        0.193           0.311           0.290           0.148            0.160
   0.45    1882        572        0.233           0.347           0.331           0.183            0.200

   0.50    1781        673        0.274           0.383           0.382           0.221            0.238
   0.55    1681        773        0.315           0.418           0.427           0.261            0.278
   0.60    1587        867        0.353           0.451           0.455           0.302            0.319
   0.65    1477        977        0.398           0.484           0.504           0.345            0.363
   0.70    1378       1076        0.438           0.516           0.533           0.387            0.407
   0.75    1283       1171        0.477           0.547           0.556           0.430            0.451
   0.80    1180       1274        0.519           0.576           0.595           0.473            0.494
   0.85    1071       1383        0.564           0.605           0.641           0.514            0.538
   0.90     972       1482        0.604           0.632           0.664           0.555            0.584
   0.95     888       1566        0.638           0.658           0.679           0.594            0.625

   1.00     800       1654        0.674           0.683           0.700           0.632            0.665
   1.05     715       1739        0.709           0.706           0.724           0.668            0.703
   1.10     652       1802        0.734           0.729           0.749           0.702            0.729
   1.15     585       1869        0.762           0.750           0.763           0.734            0.761
   1.20     528       1926        0.785           0.770           0.778           0.763            0.787
   1.25     464       1990        0.811           0.789           0.791           0.790            0.817
   1.30     410       2044        0.833           0.806           0.812           0.815            0.840
   1.35     356       2098        0.855           0.823           0.827           0.838            0.864
   1.40     314       2140        0.872           0.839           0.847           0.859            0.880
   1.45     272       2182        0.889           0.853           0.863           0.878            0.898

   1.50     235       2219        0.904           0.866           0.878           0.895            0.913
   1.55     210       2244        0.914           0.879           0.884           0.910            0.924
   1.60     184       2270        0.925           0.890           0.894           0.923            0.935
   1.65     162       2292        0.934           0.901           0.907           0.934            0.943
   1.70     140       2314        0.943           0.911           0.914           0.944            0.953
   1.75     113       2341        0.954           0.920           0.927           0.953            0.963
   1.80      99       2355        0.960           0.928           0.931           0.961            0.969
   1.85      90       2364        0.963           0.936           0.935           0.967            0.973
   1.90      81       2373        0.967           0.943           0.938           0.973            0.977
   1.95      70       2384        0.971           0.949           0.945           0.978            0.980

   2.00      64       2390        0.974           0.954           0.948           0.982            0.983
   2.05      55       2399        0.978           0.960           0.951           0.985            0.986
   2.10      49       2405        0.980           0.964           0.959           0.988            0.987
   2.15      43       2411        0.982           0.968           0.962           0.990            0.989
   2.20      36       2418        0.985           0.972           0.964           0.992            0.992
   2.25      30       2424        0.988           0.976           0.967           0.994            0.995
   2.30      29       2425        0.988           0.979           0.969           0.995            0.995
   2.35      25       2429        0.990           0.981           0.969           0.996            0.997
   2.40      20       2434        0.992           0.984           0.977           0.997            0.997
   2.45      15       2439        0.994           0.986           0.982           0.998            0.998

   2.50      13       2441        0.995           0.988           0.984           0.998            0.998
   2.55       8       2446        0.997           0.989           0.990           0.999            0.999
   2.60       4       2450        0.998           0.991           0.995           0.999            0.999
   2.65       4       2450        0.998           0.992           0.995           0.999            0.999
   2.70       4       2450        0.998           0.993           0.995           0.999            0.999
   2.75       4       2450        0.998           0.994           0.995           0.999            0.999
   2.80       3       2451        0.999           0.995           0.997           1.000            0.999
   2.85       3       2451        0.999           0.996           0.997           1.000            0.999
   2.90       2       2452        0.999           0.996           0.997           1.000            0.999
   2.95       1       2453        1.000           0.997           0.998           1.000            0.999

   3.00       1       2453        1.000           0.997           0.998           1.000            0.999
 $$
 No of reflns. written out =  2454                                                                                             
 No of Es generated =  2454                                                                                                    

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_ecalc1.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)

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 ECALC:  **** NORMAL TERMINATION ****
Times: User:       0.4s System:    0.0s Elapsed:     0:01  
</pre>
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<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<html> <!-- CCP4 HTML LOGFILE -->
<hr>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: ACORN              version 6.0       : 26/09/06##
 ###############################################################
 User: phzwart  Run date: 22/11/2006 Run time: 15:15:55 


 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.

<!--SUMMARY_END--></FONT></B>
 Data line--- title [No title given]
          TITLE OF MTZ FILE REPLACED BY:
               [No title given]                                                                

 Data line--- labin  FP=FP SIGFP=SIGFP E=E
            3 column labels have been assigned.
          NOTE: missing number analysis only performed for these columns!!

 Data line--- labout  PHIOUT=PHIOUT WTOUT=WTOUT
 Comment line--- #General ACORN keywords
 Data line--- GRID 0.3
 Comment line--- #Select Reflection Data
 Comment line--- #Select Model Parameters
 Data line--- RATM 50000 20
 Comment line--- #ACORN-MR keywords
 Comment line--- #ACORN-PHASE keywords
 Data line--- NTRY 1
 Data line--- NCSER     0
 Data line--- NCDDM     500
 Data line--- END



 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_ecalc1.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

 * HISTORY for current MTZ file :

 From ECALC 22/11/2006 15:15:55                                                  
 Date 2006-11-22 Time 15:15:03 PST -0800                                         
 > program: iotbx.reflection_file_converter                                      
 > input file name: BWS11-I432-1t360.sca                                         
 > input directory: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data     
 > input labels: i_obs,sigma                                                     
 > R-free flags generated by iotbx.reflection_file_converter:                    
 >   Date 2006-11-22 Time 15:15:03 PST -0800                                     
 >   fraction: 0.1                                                               
 >   max_free: 2000                                                              
 >   size of work set: 2208                                                      
 >   size of free set: 246                                                       
 > output file name: betty.mtz                                                   
 > output directory: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data    

 * 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)

From ccp4_lrassn: expected type F does not match file type E for column E

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


 Number of alternate origins for spacegroup:   I 4 3 2  is: 2 

 Norigin     Ox      Oy      Oz

       1  0.0000  0.0000  0.0000
       2  0.5000  0.5000  0.5000

  ******   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 


FORMATTED      OLD     file opened on unit  45
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Logical name: ATOMSF, Filename: /net/rosie/scratch1/phzwart/ccp4/ccp4-6.0.2/lib/data/atomsf.lib
<!--SUMMARY_END--></FONT></B>


 NUMFO =        2454 LIMBUF =    17711200 LPAR =           0 NURO =           0
 LPART =           0  LBUFT =           0


 The resolution range of observed reflections is from   22.16 to    2.10 A.

 Data line--- labout  PHIOUT=PHIOUT WTOUT=WTOUT

 The total number of reflections                       =     2454

 The Strong reflections with E from   0.627 to   3.244 =     1522
 The medium reflections with E from   0.100 to   0.627 =      875
 The  weak  reflections with E from   0.000 to   0.100 =       57

 The number of reflections used for FOM =     875

 Volume =  452065.31 F000 =   91664.70 E000 =     114.90

 Random single atom searching using     20.00 % reflections before RESORT.
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
The program run with command: acorn HKLIN "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_ecalc1.mtz"  HKLOUT "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_acorn1.mtz" 
has failed with error message
child killed: kill signal
***************************************************************************


#CCP4I TERMINATION STATUS 0 "child killed: kill signal"
#CCP4I TERMINATION TIME 22 Nov 2006  15:18:55
#CCP4I MESSAGE Task failed