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Re: [ccp4bb] : MTZ to SHELX question |
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CCP4bb navigationCCP4bb <-- 2007 <-- March 2007 <-- 05 March 2007Subject: Re: : MTZ to SHELX question From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE Date: 2007-03-05 should be good. The problems arises when you use TRUNCATE to turn them into F and then the current MTZ2VARIOUS with the FSQUARED keyword to square them again, this degrades sigI. If you use XPREP to transfer the free R flags, it will take symmetry equivalent reflections into account to synchronize the free R flags so you don't have to worry about indexing conventions or reflection order, at least when using SHELX. George Eleanor Dodson wrote: > Truncate does not change intensities, only amplitudes. (Why should it? ) > > Eleanor > The mtzvarious output will have what you want.. > h k l I+ > -h -k -l I- > > > Nat Echols wrote: >> *** For details on how to be removed from this list visit the *** >> *** CCP4 home page http://www.ccp4.ac.uk *** >> >> >>> a file containing >>> h k l I(+) >>> -h -k -l I(-) >> >> That's what I meant. However, another reply suggested that the >> intensities in the MTZ file wouldn't be the same if they'd been run >> through TRUNCATE, as these were. I don't know enough about data >> processing to understand why. >> >> It would actually be trivial to convert from the scalepack file to >> SHELX format. What I'm more concerned with is this: how do indexing >> conventions change between formats? I've done this before in P63 and >> P212121 and the reflection list in the MTZ file is not the same as in >> the scalepack file. As a result, I have no idea how to synchronize >> the Rfree flags. >> >> thanks, >> Nat >> >> CCP4bb navigationCCP4bb <-- 2007 <-- March 2007 <-- 05 March 2007 |
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