Should work if you have the same indexing convention..
Another of Kevins utilities;
csymmmatch -pdbin old.pdb -pdbin-ref SADbuild.pdb -origin-hand
will compare the two models, and correct for symmetry and alternates due
to reindexing I believe..
Eleanor
wtempel wrote:
> Dear colleagues,
>
> here is one cunning plan:
>
> to quickly evaluate the anomalous signal of a test data set with a
> non-interactive script that:
> 1. solves the structure using SAD
> 2. does some solvent flattening
> 3. compares the resulting phases against calculated phases from a
> refined, isomorphous structure. Generates some "global" measure of
> phase error (deviation from refined, calculated phases).
>
> Not very original, but still failing in my hands.
>
> 1., 2. (shelxc/d/e) - check.
> 3. a) take model amplitudes, phases and weights (F, PHIC, FOM(C)) from
> a refmac MTZ file - check.
> 3. b) cad PHI, FOM from the shelxe output with the selected columns
> from the refmac MTZ - check.
> 3. c) display reasonable maps using either of F-PHIC-FOM(C) or
> F-PHI-FOM combinations - check.
> 3. d)
>
> cphasematch -mtzin cad_ori.mtz -mtzout phasematch.mtz \
> -colin-fo "/*/*/[F,SIGF]" -colin-phifom-1 "/*/*/[PHIC,FOM]" \
> -colin-phifom-2 "/*/*/[PHI_ori,FOM_ori]"
>
> Now, I did expect to see a reasonable map using the F-
> phasematch.Phi_fom.phi-phasematch.Phi_fom.fom combination that would
> resemble F-PHI-FOM, but superimposed onto F-PHIC-FOM(C). But the F-
> phasematch.Phi_fom.phi-phasematch.Phi_fom.fom map does not resemble
> the protein structure at all.
>
> It is slowly coming to me that I must be doing this the wrong way. Can
> anyone spot the problem? By the way, the crystal is cubic insulin
> (a=78 A.) I would be happy to send out the data, the phasematch.mtz is
> just 140 kB in size.
>
> Many thanks,
> Wolfram Tempel
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