From ccp4null@dl.ac.uk Wed Dec 7 12:02:04 2005 Date: Thu, 3 Nov 2005 15:13:33 GMT From: OnLineHelpForm Reply-To: david.borhani@abbott.com To: ccp4@ccp4.ac.uk Subject: [ccp4]: MOLREP uses the wrong unit cell for output after CRF/TF/Refinement. I am using ccp4 version release-5_0_2. I am using ccp4i. I am using the linux operating system. Some more on my OS: Linux 2.4.21-9.0.1.ELorafw1smp My compiler is: binaries I installed using ccp4bins The problem is as follows: MOLREP uses the wrong unit cell for output after CRF/TF/Refinement. My MTZ file has two unit cells, one from the original FreeRFlag set/crystal, the second from the crystal of interest. Usually these two cells are very similar, but for this particular crystal there was a 7 Ang. diff. on a (which let me spot this apparent bug). Even though F/SigF used for the mol. rep. came from my new xtal (data set 2 according to the MTZ file), MOLREP output a solution PDB file that has the unit cell of xtal 1 (the "irrelevant", at least for this case, FreeRFlag xtal). Worse, MOLREP says: " INFO: Fobs and Model have different CELL, Fobs CELL will be used" It is not clear to me, from the log file, that MOLREP even knows how to handle multiple-unit-cell MTZ files; nowhere do I see my xtal 2 unit cell in the log file (), only that of xtal 1 (143.510 139.690 87.960 90.00 124.57 90.00). I have no idea if the detailed rotations/translations are therefore right or wrong for the actual unit cell, but it throws the whole calculation into question. I re-did the mol. rep. using PHASER --- Slower, but at least it output coordinates in the correct unit cell! Head of molrep1.pdb: HEADER ---- XX-XXX-XX XXXX COMPND --- CRYST1 143.510 139.690 87.960 90.00 124.57 90.00 C 1 2 1 SCALE1 0.006968 0.000000 0.004802 0.000000 SCALE2 0.000000 0.007159 0.000000 0.000000 SCALE3 0.000000 0.000000 0.013807 0.000000 Partial MTZDMP of input MTZ file: * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 MyXtal MyXtal MyXtalircl6a 143.5109 139.6924 87.9556 90.0000 124.5746 90.0000 0.00000 2 MyXtal MyXtal-0324 MyXtal-0324 150.1194 143.5556 86.9096 90.0000 124.1626 90.0000 1.10000 * Number of Columns = 19 * Number of Reflections = 111963 * Missing value set to NaN in input mtz file * HISTORY for current MTZ file : data from CAD on 2/11/05 * Column Labels : H K L FreeR_flag IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F SIGF DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) ISYM * Column Types : H H H I J Q K M K M F Q D Q G L G L Y * Associated datasets : 0 0 0 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 * Cell Dimensions : (obsolete - use crystal cells) 143.5109 139.6924 87.9556 90.0000 124.5746 90.0000 I have done the following patches: Yes I am having a problem with a program. The program is molrep. Thanks in advance, David Borhani, david.borhani@abbott.com **** start program.log **** #CCP4I VERSION CCP4Interface 1.3.20 #CCP4I SCRIPT LOG molrep #CCP4I DATE 02 Nov 2005 11:24:26 #CCP4I USER borhand #CCP4I PROJECT MyXtal-0324 #CCP4I JOB_ID 2 #CCP4I SCRATCH /xray/home/borhand/CCP4_SCRATCH #CCP4I HOSTNAME abcxray7.abc.gprd.abbott.com #CCP4I PID 2170 
 
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 ### CCP4 5.0: MOLREP(ccp4)8.2.01  version 5.0       : 04/07/04##
 ###############################################################
 User: borhand  Run date:  2/11/2005 Run time: 11:24:26 


 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.


 $TEXT:Reference1: $$ comment $$ 
   MOLREP: an automated program for molecular replacement
   A.Vagin,A.Teplyakov.
   J. Appl. Cryst. (1997) 30, 1022-1025.

 $$
 $SUMMARY :Reference1:  $$ MOLREP: $$
 :TEXT:Reference1: $$

 Data line--- DOC Y
 Data line--- LABIN F=F SIGF=SIGF
 Data line--- NOSG 0
 Data line--- SURF O
 Data line--- NMON 1
 Data line--- COMPL 0.95
 Data line--- SIM 0.95
 Data line--- NP 10
 Data line--- NPT 10
 Data line--- STICK Y
 Data line--- NPTD 10
 Data line--- ANISO Y
 Data line--- RESMAX 2.5
 Data line--- RES_R 15.0
 Data line--- RES_T 45.0
 Data line--- NREF 5
 Data line--- NREFP 5
 Data line--- END
 Sol_
 Sol_ --- MOLREP --- /Vers 8.2.01; 30.06.2004/
 Sol_                 Memory:    16000000
 Sol_


 OPENED INPUT MTZ FILE 
 Logical Name: /xray/archive/MyXtal/Structure_Factors/MyXtal_0324_freeRflag.mtz   Filename: /xray/archive/MyXtal/Structure_Factors/MyXtal_0324_freeRflag.mtz 

  -----------------------------------
 --- MTZ file :/xray/archive/MyXtal/Structure_Factors/MyXtal_0324_freeRflag.mtz

   No  Label                       type

     1  H                               H
     2  K                               H
     3  L                               H
     4  FreeR_flag                      I
     5  IMEAN                           J
     6  SIGIMEAN                        Q
     7  I(+)                            K
     8  SIGI(+)                         M
     9  I(-)                            K
    10  SIGI(-)                         M
    11  F                               F
    12  SIGF                            Q
    13  DANO                            D
    14  SIGDANO                         Q
    15  F(+)                            G
    16  SIGF(+)                         L
    17  F(-)                            G
    18  SIGF(-)                         L
    19  ISYM                            Y
  -----------------------------------
 Data line--- LABIN F=F SIGF=SIGF

FORMATTED      UNKNOWN file opened on unit  22

Logical name: /xray/home/borhand/CCP4_SCRATCH/MyXtal-0324_2_molrep_molrep_mtz.cif, Filename: /xray/home/borhand/CCP4_SCRATCH/MyXtal-0324_2_molrep_molrep_mtz.cif



 OPENED INPUT MTZ FILE 
 Logical Name: /xray/archive/MyXtal/Structure_Factors/MyXtal_0324_freeRflag.mtz   Filename: /xray/archive/MyXtal/Structure_Factors/MyXtal_0324_freeRflag.mtz 


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib

N,hkl,F,sig,stat :    5000   -61   11   29         51.76           15.88     o
N,hkl,F,sig,stat :   10000   -55   29   11         53.53           15.27     o
N,hkl,F,sig,stat :   15000   -49    3   18         509.4           9.395     o
N,hkl,F,sig,stat :   20000   -45   55   18         104.8           13.36     o
N,hkl,F,sig,stat :   25000   -40   28   15         257.1           6.236     o
N,hkl,F,sig,stat :   30000   -36   48   27         103.8           15.33     o
N,hkl,F,sig,stat :   35000   -31    1    2         380.9           6.948     o
N,hkl,F,sig,stat :   40000   -27    7   14         1097.           19.80     o
N,hkl,F,sig,stat :   45000   -23   11   34         245.5           6.838     o
N,hkl,F,sig,stat :   50000   -19   17   29         230.5           10.78     o
N,hkl,F,sig,stat :   55000   -15   25   26         230.5           6.543     o
N,hkl,F,sig,stat :   60000   -11   39    1         676.0           13.90     o
N,hkl,F,sig,stat :   65000    -7   63   18         142.6           19.55     o
N,hkl,F,sig,stat :   70000    -2   26   16         593.9           13.19     o
N,hkl,F,sig,stat :   75000     3    3   28         55.90           16.39     o
N,hkl,F,sig,stat :   80000     7   57   14         125.0           8.514     o
N,hkl,F,sig,stat :   85000    13    7   18         243.7           5.794     o
N,hkl,F,sig,stat :   90000    18   60    6         153.5           11.08     o
N,hkl,F,sig,stat :   95000    25   37    2         489.5           17.94     o
N,hkl,F,sig,stat :  100000    34   10    7         166.4           5.540     o
N,hkl,F,sig,stat :  105000    48   16    0         49.47           14.34     o
  -----------------------------
Number of reflections output :   106388


 Sol_ inMODEL_file :/xray/home/borhand/MyXtal/MyXtal-0324/MyXtal_0243_A847079_highr
 Sol_ inSF_file_   :/xray/home/borhand/CCP4_SCRATCH/MyXtal-0324_2_molrep_molrep_m

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib

 --- read Fobs file ..---

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib

  INFO: Fobs and Model have different CELL, Fobs CELL will be used

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Sol_INFO: model was corrected (keyword SURF="O")
 Sol_      model was shifted to the origin of coordinate system
 Sol_      shift vector   :  -22.07  -14.60  -17.19
 Sol_           /fract/   :  -0.236  -0.105  -0.237
 INFO: expected number of monomers :     1   52.8%
  B_overall of Fobs                 :    21.889
  B_overall + B(resolution)         :    25.491
  B_limit (corresponds to Sim=0.1)  :    45.884
  Sim,Badd,Badd_scl          :     0.95   -22.94     0.00
  Compl,Boff,Boff_scl        :     0.95   834.57   256.00
 INFO: Badd will be added to Fobs.
 Sol_ Space group : C 1 2 1
 Sol_ No:   5 Sett:   2
 Sol_ Cell: 143.510 139.690  87.960   90.00  124.57   90.00

 Sol_--- Rotation function ---
 Sol_
 --- anisothermal correction of Fobs ---
  WARNING: Radius of integration  >    48.38
 Sol_ Radius of integration   :   48.38
 Sol_ Resmin,Resmax           :   43.91    2.50
 Sol_ Boff,Badd               :  834.57    0.00
 Sol_ Boff_scl,Badd_scl       :  256.00    0.00
  WARNING: For this radius integration program uses data included
           between    43.9 and     3.1 (angstrom..)
 --- rfcoef for model ---
 Sol_ Lmin,Lmax               :    4   60
 --- rfcoef for Fobs ---
  limit DISTANCE :     3.750     / grad /
  Number of peaks :      10
             theta    phi     chi    alpha    beta   gamma      Rf    Rf/sigma
 Sol_RF  1   119.05  178.75    5.02   87.53    4.39  270.04     8714.     15.77
 Sol_RF  2   143.86    3.88  177.77  185.26   72.25  357.50     8574.     15.52
 Sol_RF  3     0.00  -45.00    2.04    2.04    0.00    0.00     6172.     11.17
 Sol_RF  4    35.66 -179.78  163.66  170.21   70.49  349.76     2563.      4.64
 Sol_RF  5   143.23   -5.02   18.40  257.59   10.98   87.62     2296.      4.16
 Sol_RF  6    41.17  178.75   24.96   98.21   16.36  280.71     2085.      3.77
 Sol_RF  7    37.24 -173.99  123.93  152.23   64.57  320.22     2019.      3.65
 Sol_RF  8   155.80   11.20   23.19  270.59    9.45   68.20     2001.      3.62
 Sol_RF  9    35.85  176.99  135.48  150.20   65.64  336.22     1975.      3.57
 Sol_RF 10   144.78    4.74  155.32  199.74   68.59   10.25     1939.      3.51
 Sol_
 Sol_--- Translation function ---
 Sol_ Resmin,Resmax           :   43.91    2.50
 Sol_ Boff,Badd               :  834.57    0.00
 Sol_ Boff_scl,Badd_scl       :  256.00    0.00
 Sol_--- peak number of Rotation Function :    1

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


              alpha   beta    gamma   Xfrac  Yfrac  Zfrac   TF/sig R-fac   Corr
 Sol_TF_1  1   87.53    4.39  -89.96  0.250  0.000  0.250   30.20  0.554  0.348
 Sol_TF_1  2   87.53    4.39  -89.96  0.245  0.000  0.218    5.51  0.583  0.273
 Sol_TF_1  3   87.53    4.39  -89.96  0.272  0.000  0.173    5.37  0.583  0.275
 Sol_TF_1  4   87.53    4.39  -89.96  0.259  0.000  0.315    4.74  0.580  0.273
 Sol_TF_1  5   87.53    4.39  -89.96  0.239  0.000  0.295    4.65  0.583  0.271
 Sol_TF_1  6   87.53    4.39  -89.96  0.243  0.000  0.269    4.23  0.583  0.273
 Sol_TF_1  7   87.53    4.39  -89.96  0.770  0.000  0.371    4.17  0.582  0.273
 Sol_TF_1  8   87.53    4.39  -89.96  0.795  0.000  0.250    3.58  0.582  0.272
 Sol_TF_1  9   87.53    4.39  -89.96  0.251  0.000  0.390    3.50  0.581  0.274
 Sol_TF_1 10   87.53    4.39  -89.96  0.239  0.000  0.038    3.26  0.583  0.271
 Sol_--- peak number of Rotation Function :    2

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


              alpha   beta    gamma   Xfrac  Yfrac  Zfrac   TF/sig R-fac   Corr
 Sol_TF_2  1    5.26  -72.25  177.50  0.249  0.000  0.251   27.47  0.553  0.346
 Sol_TF_2  2    5.26  -72.25  177.50  0.253  0.000  0.228    7.73  0.580  0.280
 Sol_TF_2  3    5.26  -72.25  177.50  0.231  0.000  0.134    5.93  0.580  0.277
 Sol_TF_2  4    5.26  -72.25  177.50  0.246  0.000  0.305    4.64  0.581  0.274
 Sol_TF_2  5    5.26  -72.25  177.50  0.227  0.000  0.326    4.37  0.579  0.277
 Sol_TF_2  6    5.26  -72.25  177.50  0.232  0.000  0.106    4.05  0.581  0.272
 Sol_TF_2  7    5.26  -72.25  177.50  0.217  0.000  0.179    4.05  0.580  0.274
 Sol_TF_2  8    5.26  -72.25  177.50  0.764  0.000  0.178    3.67  0.580  0.274
 Sol_TF_2  9    5.26  -72.25  177.50  0.212  0.000  0.373    3.41  0.581  0.275
 Sol_TF_2 10    5.26  -72.25  177.50  0.218  0.000  0.262    3.31  0.581  0.271
 Sol_--- peak number of Rotation Function :    3

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


              alpha   beta    gamma   Xfrac  Yfrac  Zfrac   TF/sig R-fac   Corr
 Sol_TF_3  1    0.00    0.00    2.04  0.248  0.000  0.249    8.17  0.593  0.243
 Sol_TF_3  2    0.00    0.00    2.04  0.239  0.000  0.417    6.60  0.594  0.238
 Sol_TF_3  3    0.00    0.00    2.04  0.247  0.000  0.072    6.17  0.594  0.239
 Sol_TF_3  4    0.00    0.00    2.04  0.246  0.000  0.223    4.83  0.599  0.228
 Sol_TF_3  5    0.00    0.00    2.04  0.273  0.000  0.140    4.27  0.599  0.228
 Sol_TF_3  6    0.00    0.00    2.04  0.265  0.000  0.155    4.03  0.599  0.229
 Sol_TF_3  7    0.00    0.00    2.04  0.219  0.000  0.410    3.83  0.597  0.230
 Sol_TF_3  8    0.00    0.00    2.04  0.264  0.000  0.395    3.77  0.598  0.229
 Sol_TF_3  9    0.00    0.00    2.04  0.225  0.000  0.301    3.72  0.600  0.226
 Sol_TF_3 10    0.00    0.00    2.04  0.243  0.000  0.274    3.63  0.599  0.229
 Sol_--- peak number of Rotation Function :    4

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


              alpha   beta    gamma   Xfrac  Yfrac  Zfrac   TF/sig R-fac   Corr
 Sol_TF_4  1  170.21   70.49  -10.24  0.247  0.000  0.245    3.99  0.609  0.187
 Sol_TF_4  2  170.21   70.49  -10.24  0.225  0.000  0.395    3.87  0.609  0.190
 Sol_TF_4  3  170.21   70.49  -10.24  0.260  0.000  0.193    3.59  0.609  0.190
 Sol_TF_4  4  170.21   70.49  -10.24  0.225  0.000  0.168    3.16  0.609  0.188
 Sol_TF_4  5  170.21   70.49  -10.24  0.773  0.000  0.057    3.01  0.609  0.187
 Sol_TF_4  6  170.21   70.49  -10.24  0.216  0.000  0.354    2.99  0.609  0.189
 Sol_TF_4  7  170.21   70.49  -10.24  0.736  0.000  0.240    2.90  0.611  0.187
 Sol_TF_4  8  170.21   70.49  -10.24  0.235  0.000  0.323    2.86  0.612  0.184
 Sol_TF_4  9  170.21   70.49  -10.24  0.271  0.000  0.083    2.84  0.610  0.187
 Sol_TF_4 10  170.21   70.49  -10.24  0.257  0.000  0.173    2.75  0.610  0.187
 Sol_--- peak number of Rotation Function :    5

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


              alpha   beta    gamma   Xfrac  Yfrac  Zfrac   TF/sig R-fac   Corr
 Sol_TF_5  1   77.59  -10.98  -92.38  0.240  0.000  0.171    4.49  0.612  0.184
 Sol_TF_5  2   77.59  -10.98  -92.38  0.264  0.000  0.295    3.63  0.612  0.183
 Sol_TF_5  3   77.59  -10.98  -92.38  0.238  0.000  0.418    3.53  0.613  0.180
 Sol_TF_5  4   77.59  -10.98  -92.38  0.269  0.000  0.104    3.51  0.609  0.185
 Sol_TF_5  5   77.59  -10.98  -92.38  0.760  0.000  0.179    3.48  0.611  0.187
 Sol_TF_5  6   77.59  -10.98  -92.38  0.232  0.000  0.356    3.27  0.611  0.184
 Sol_TF_5  7   77.59  -10.98  -92.38  0.250  0.000  0.022    3.23  0.610  0.185
 Sol_TF_5  8   77.59  -10.98  -92.38  0.273  0.000  0.029    3.17  0.608  0.187
 Sol_TF_5  9   77.59  -10.98  -92.38  0.258  0.000  0.260    3.10  0.612  0.184
 Sol_TF_5 10   77.59  -10.98  -92.38  0.248  0.000  0.044    2.91  0.610  0.186
 Sol_--- peak number of Rotation Function :    6

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


              alpha   beta    gamma   Xfrac  Yfrac  Zfrac   TF/sig R-fac   Corr
 Sol_TF_6  1   98.21   16.36  -79.29  0.218  0.000  0.100    4.12  0.609  0.184
 Sol_TF_6  2   98.21   16.36  -79.29  0.747  0.000  0.223    4.04  0.612  0.180
 Sol_TF_6  3   98.21   16.36  -79.29  0.267  0.000  0.155    4.01  0.611  0.183
 Sol_TF_6  4   98.21   16.36  -79.29  0.279  0.000  0.336    3.92  0.609  0.184
 Sol_TF_6  5   98.21   16.36  -79.29  0.784  0.000  0.261    3.82  0.611  0.181
 Sol_TF_6  6   98.21   16.36  -79.29  0.247  0.000  0.305    3.55  0.614  0.177
 Sol_TF_6  7   98.21   16.36  -79.29  0.229  0.000  0.288    3.44  0.611  0.180
 Sol_TF_6  8   98.21   16.36  -79.29  0.744  0.000  0.247    3.32  0.613  0.178
 Sol_TF_6  9   98.21   16.36  -79.29  0.258  0.000  0.376    3.30  0.610  0.183
 Sol_TF_6 10   98.21   16.36  -79.29  0.244  0.000  0.026    3.23  0.611  0.180
 Sol_--- peak number of Rotation Function :    7

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


              alpha   beta    gamma   Xfrac  Yfrac  Zfrac   TF/sig R-fac   Corr
 Sol_TF_7  1  152.23   64.57  -39.78  0.250  0.000  0.256    1.02  0.609  0.188
 Sol_TF_7  2  152.23   64.57  -39.78  0.229  0.000  0.201    0.85  0.608  0.189
 Sol_TF_7  3  152.23   64.57  -39.78  0.268  0.000  0.426    0.62  0.608  0.191
 Sol_TF_7  4  152.23   64.57  -39.78  0.244  0.000  0.209    0.57  0.609  0.186
 Sol_TF_7  5  152.23   64.57  -39.78  0.261  0.000  0.395    0.50  0.610  0.188
 Sol_TF_7  6  152.23   64.57  -39.78  0.231  0.000  0.251    0.50  0.609  0.186
 Sol_TF_7  7  152.23   64.57  -39.78  0.251  0.000  0.415    0.42  0.608  0.188
 Sol_TF_7  8  152.23   64.57  -39.78  0.249  0.000  0.468    0.42  0.609  0.185
 Sol_TF_7  9  152.23   64.57  -39.78  0.744  0.000  0.275    0.41  0.611  0.183
 Sol_TF_7 10  152.23   64.57  -39.78  0.268  0.000  0.214    0.40  0.609  0.186
 Sol_--- peak number of Rotation Function :    8

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


              alpha   beta    gamma   Xfrac  Yfrac  Zfrac   TF/sig R-fac   Corr
 Sol_TF_8  1   90.59   -9.45 -111.80  0.249  0.000  0.472    3.71  0.611  0.181
 Sol_TF_8  2   90.59   -9.45 -111.80  0.223  0.000  0.031    3.16  0.611  0.184
 Sol_TF_8  3   90.59   -9.45 -111.80  0.268  0.000  0.234    2.99  0.611  0.182
 Sol_TF_8  4   90.59   -9.45 -111.80  0.215  0.000  0.322    2.91  0.609  0.186
 Sol_TF_8  5   90.59   -9.45 -111.80  0.242  0.000  0.246    2.75  0.609  0.185
 Sol_TF_8  6   90.59   -9.45 -111.80  0.242  0.000  0.477    2.70  0.610  0.184
 Sol_TF_8  7   90.59   -9.45 -111.80  0.288  0.000  0.328    2.67  0.609  0.186
 Sol_TF_8  8   90.59   -9.45 -111.80  0.241  0.000  0.214    2.56  0.609  0.183
 Sol_TF_8  9   90.59   -9.45 -111.80  0.240  0.000  0.032    2.51  0.610  0.184
 Sol_TF_8 10   90.59   -9.45 -111.80  0.233  0.000  0.376    2.47  0.611  0.181
 Sol_--- peak number of Rotation Function :    9

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


              alpha   beta    gamma   Xfrac  Yfrac  Zfrac   TF/sig R-fac   Corr
 Sol_TF_9  1  150.20   65.64  -23.78  0.735  0.000  0.172    2.85  0.608  0.186
 Sol_TF_9  2  150.20   65.64  -23.78  0.245  0.000  0.425    2.37  0.606  0.187
 Sol_TF_9  3  150.20   65.64  -23.78  0.225  0.000  0.134    2.35  0.608  0.187
 Sol_TF_9  4  150.20   65.64  -23.78  0.266  0.000  0.395    2.25  0.608  0.189
 Sol_TF_9  5  150.20   65.64  -23.78  0.243  0.000  0.449    2.13  0.607  0.185
 Sol_TF_9  6  150.20   65.64  -23.78  0.222  0.000  0.155    2.09  0.610  0.183
 Sol_TF_9  7  150.20   65.64  -23.78  0.260  0.000  0.212    2.02  0.606  0.186
 Sol_TF_9  8  150.20   65.64  -23.78  0.273  0.000  0.222    1.93  0.609  0.184
 Sol_TF_9  9  150.20   65.64  -23.78  0.246  0.000  0.480    1.79  0.609  0.188
 Sol_TF_9 10  150.20   65.64  -23.78  0.264  0.000  0.295    1.66  0.609  0.185
 Sol_--- peak number of Rotation Function :   10

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /Software/development/px/Common/CCP4/ccp4-5.0.2/lib/data/syminfo.lib


              alpha   beta    gamma   Xfrac  Yfrac  Zfrac   TF/sig R-fac   Corr
 Sol_TF10  1   19.74  -68.59 -169.75  0.250  0.000  0.034    4.00  0.610  0.185
 Sol_TF10  2   19.74  -68.59 -169.75  0.253  0.000  0.485    3.85  0.607  0.188
 Sol_TF10  3   19.74  -68.59 -169.75  0.258  0.000  0.255    3.62  0.608  0.185
 Sol_TF10  4   19.74  -68.59 -169.75  0.788  0.000  0.180    3.40  0.607  0.190
 Sol_TF10  5   19.74  -68.59 -169.75  0.256  0.000  0.072    2.99  0.609  0.186
 Sol_TF10  6   19.74  -68.59 -169.75  0.279  0.000  0.467    2.93  0.610  0.183
 Sol_TF10  7   19.74  -68.59 -169.75  0.273  0.000  0.155    2.92  0.609  0.182
 Sol_TF10  8   19.74  -68.59 -169.75  0.198  0.000  0.182    2.77  0.608  0.187
 Sol_TF10  9   19.74  -68.59 -169.75  0.231  0.000  0.267    2.73  0.610  0.182
 Sol_TF10 10   19.74  -68.59 -169.75  0.795  0.000  0.127    2.61  0.608  0.185

  --- Summary ---

 Sol_ RF  TF       theta    phi     chi    tx     ty     tz       Rfac   Corr

 Sol___1___1   1  119.05  178.75    5.02  0.250  0.000  0.250 .  0.554  0.348
 Sol___2___1   2  143.86    3.88  177.77  0.249  0.000  0.251 .  0.553  0.346
 Sol___3___1   3    0.00  -45.00    2.04  0.248  0.000  0.249 .  0.593  0.243
 Sol___7___3   4   37.24 -173.99  123.93  0.268  0.000  0.426 .  0.608  0.191
 Sol___4___2   5   35.66 -179.78  163.66  0.225  0.000  0.395 .  0.609  0.190
 Sol__10___4   6  144.78    4.74  155.32  0.788  0.000  0.180 .  0.607  0.190
 Sol___9___4   7   35.85  176.99  135.48  0.266  0.000  0.395 .  0.608  0.189
 Sol___5___8   8  143.23   -5.02   18.40  0.273  0.000  0.029 .  0.608  0.187
 Sol___8___4   9  155.80   11.20   23.19  0.215  0.000  0.322 .  0.609  0.186
 Sol___6___1  10   41.17  178.75   24.96  0.218  0.000  0.100 .  0.609  0.184


 Sol_
 Sol_Mon_1_Rf_1_Tf_1    87.53    4.39  270.04  0.250  0.000  0.250  0.554  0.348
 --- convert "molrep.crd" to "molrep.pdb" ---

 MOLREP(ccp4)8.2.01:  Normal termination
Times: User:    2291.7s System:   34.8s Elapsed:    44:25
#CCP4I TERMINATION STATUS 1 #CCP4I TERMINATION TIME 02 Nov 2005 12:08:51 #CCP4I TERMINATION OUTPUT_FILES /xray/home/borhand/MyXtal/MyXtal-0324/MyXtal-0324_2_molrep.doc MyXtal-0324 /xray/home/borhand/MyXtal/MyXtal-0324/MyXtal-0324_2_rf.molrep_rf MyXtal-0324 #CCP4I MESSAGE Task completed successfully **** end program.log ****