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Re: [ccp4bb]: origin definition



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Bernard Santarsiero wrote:
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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?
> 
> 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