[phenixbb] Problem using MOSFLM-integrated MAD data

[Chen, Yu Wai]

Dear All,

Thanks to all those who have responded to my previous query.

The problem was due to I used MOSFLM raw data without scaling or sorting.  I put the MOSFLM data through SORTMTZ and SCALA and output as "unmerged intensities in SCALEPACK format" and that error I mentioned earlier in the BB has gone.  SOLVE completed successfully with some possible solutions.  But now I have another problem.  When RESOLVE tries to run DM, it reported another problem which seems to indicate it cannot read the scala-produced file correctly.  The last bit of the log file before AutoSol stopped is as follows.  I also print out the first few lines of the scala-produced SCALEPACK-format data file at the bottom for your diagnosis.  Can you advise me what went wrong (and how to fix it)?

Thanks a lot.  Regards.

Wai


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AutoSol_build  AutoSol  Run 22 Mon Dec  7 17:07:41 2009

SOLUTION FOR MODEL-BUILDING: Solution  2 using HYSS on 
/home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl_ano_1.sca and taking inverse. 
Dataset #1 SG="P 21 21 21"
SOLUTION FOR MODEL-BUILDING: Solution 1 using HYSS on 
/home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl_ano_1.sca. Dataset #1 SG="P 
21 21 21"
DM SOLUTION USED FOR MODEL-BUILDING 1:Solution  2 using HYSS on 
/home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl_ano_1.sca and taking inverse. 
Dataset #1 SG="P 21 21 21"
WARNING: 
As the experimental data have been corrected for anisotropy and
no input_refinement_file is available, no refinement will be carried out.
Model-building will continue without refinement.

Trying to guess refinement file for later use from  
['/home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl']
Choosing guess of refinement file for later use from all files:  
['/home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl']
FILE TYPE scalepack_no_merge_original_index
GUESS FILE TYPE MERGE TYPE sca unmerged
TARGET LABELS ['I', 'SIGI']
CONTENTS: ['/home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl', 'sca', 
'unmerged', 'P 2 2 2', None, None, ['I', 'SIGI']]
File  /home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl
********************************************************************************
Failed to carry out AutoSol_build:

float argument required, not NoneType
********************************************************************************


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SeM8/phnx> more sem8_peak.hkl
    4 P222     
  1  0  0  0  1  0  0  0  1
  0  0  0
 -1  0  0  0 -1  0  0  0  1
  0  0  0
  1  0  0  0 -1  0  0  0 -1
  0  0  0
 -1  0  0  0  1  0  0  0 -1
  0  0  0
   0  -1  -2   0   1   2     2 0 0  1   608.6   133.4
   0  -1  -2   0   1   2   179 0 0  1   660.0   138.4
   0   1  -2   0   1   2   176 0 0  2   519.0   130.9
   0  -1  -3   0   1   3     4 0 0  1  1409.6   239.7
   0  -1  -3   0   1   3   179 0 0  1  1525.0   251.0






-- 
Yu Wai Chen, PhD........................................Lecturer
King's College London, Randall Division         +44-207-848-8206
New Hunt's House, Guy's Campus, London SE1 1UL, U.K.