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*To*: Bernard Santarsiero <bds@uic.edu>*Subject*: Re: [ccp4bb]: origin definition*From*: "Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>*Date*: Mon, 10 Feb 2003 09:15:27 +0000*CC*: ccp4bb@dl.ac.uk*Organization*: Structural Biology Lab. , Dep. Of Chemistry, University of York*References*: <Pine.A41.4.10.10302061132080.57358-100000@tigger.cc.uic.edu>*Reply-To*: E.Dodson@ysbl.york.ac.uk*Sender*: owner-ccp4bb@dl.ac.uk*User-Agent*: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.0.2) Gecko/20021120 Netscape/7.01

*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk *** Bernard Santarsiero wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > 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? > > Bernie Santarsiero > > > This is a problem for the phased translation function. It is an option for FFT; you must have both the SF and the MIR phases in one file - easiest achieved by running SFALL wit LABO ALLIN option which will append FC/PHIC to the MIR output, run sgmaa if you like though it prob isnt needed, then set for fft phtr labi F1=F PHI=PHINIR W1=FOMmir PHI2 = PHIC W2=Fom+sigmaa and the big peak will give you the origin shift. I would have to check the documentation to see which way it went.. Or even easier, run a diff fourier or an anonmalous difference fourier using the PHIC FOM_sigmaa and that should give you the heavy atom sites, relative to MR solution Eleanor# You dont

**References**:**[ccp4bb]: origin definition***From:*Bernard Santarsiero <bds@uic.edu>

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