[phenixbb] Problem using MOSFLM-integrated MAD data
Chen, Yu Wai
yu-wai.chen at kcl.ac.uk
Tue Dec 8 02:38:17 PST 2009
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
#####################
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
********************************************************************************
###########################
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.
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