[phenixbb] Data processing: exhaustive search?

Kaushik Hatti hskaushik at gmail.com
Sat Apr 16 12:18:31 PDT 2016


I have a data set diffracted to 2.7A collected at 1.54 wavelength. The data
is not of great quality with very close spots, ellipsoid spots in certain
regions of the frames and spot overlaps.  Also certain frames are poorer
than rest.  The crystal could not be reproduced.

The best R merge (overall) I have achieved so far is 17% with 85%
completeness and 3 I/SigI processed in P4 space group. I feel it's possible
to process it better by identifying right values for box size, spot
separation, tolerance and other parameters. I am also suspecting a higher
symmetry space group.  I believe, trying a combination of better frames
over poorer ones with improve merging statistics.

I have so far tried processing in iMosflm and XDS. Is there a tool which
could search exhaustively trying different values for parameters and
suggest the combination which provide best merging statistics?

Sorry if this question is not relevant in this group.
Any pointers/suggestions would be gratefully helpful.

Thanks in advance,
Molecular Biophysics Unit,
Indian Institute of Science,
Bangalore, India.
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