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[ccp4bb]: origin definition
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I have a set of phases from an MIR run in SOLVE and a potential molecular
replacment solution of about half the structure in space group P3. They
have different origins in Z since it's either defined by the set of heavy
atom positions in SOLVE, or the set of coords in the MR search model. I
want to compare the SOLVE phased map and the MR sfall/2Fo-Fc map. I see
at least two possibilities:
1. mask a map region around the model of the MR solution and move it
around the phased map; the highest CC should indicate the best overlap of
the two maps. I think I can use RAVE to do this.
2. calculate a series of phases and list the 00l's with phases. Each set
is from a set of coords that have been translated in Z. At some point,
these phases should match those from the SOLVE solution.
As for point #2, I can't seem to get sfall or sigmaa to output the
Hendrickson-Lattman coefficients, which would be useful. Suggestions?