Hi Li Yang,
REFMAC refines models with alternate conformations without any problems,
as long as the proper PDB syntax is used. Differences in R-factors might
stem from using different refinement programs that use different ways of
scaling (for example overall anisotropic vs. isotropic scale factor)
and/or different bulk solvent corrections (using a mask for protein vs.
double exponential scaling). In your case, the subset used for the
Free-R is presumably correct, otherwise you would use reflections from
the working set which should give lower values than the one reported ...
Best regards,
Dirk.
yang li wrote:
If a pdb file contains some residues that have multiple conformations,
when using refmac to refine it, will the programm take consider of
these conformations? It seems that refmac would do this but I am not
very sure. I downloaded a structure with some conformations from the
pdb, but after refmac the R free is not as low as on the website. What
is the problem? Thanks!
Li Yang
--
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Dirk Kostrewa
Paul Scherrer Institut
Biomolecular Research, OFLC/110
CH-5232 Villigen PSI, Switzerland
Phone: +41-56-310-4722
Fax: +41-56-310-5288
E-mail: [EMAIL PROTECTED]
http://sb.web.psi.ch
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