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It ought to be possible to restrain a lower resolution structure to look like
a higher resolution structure, but off the top of my head I don't know how to
do this, or which program might allow this. This would be justified, as long
as you only restrain the parts that should be the same. This means keeping an
eye on gradient maps or difference maps for evidence that the data demand
that the lower resolution structure should differ in some region, then
relaxing the restraints in that region.
answer: you could use harmonic restraints in cns with different weights for
different regions. an alternative could be difference refinement
question: has anybody done any (bayesian) difference refinement recently ?
(terwilliger & berendzen, Acta Cryst D51, 609-618 (1995) and D52, 1004-1011
(1996); http://xplor.csb.yale.edu/xplor/xplor-faq/Q.246.html ;
http://www.csb.yale.edu/userguides/datamanip/solve/html/html_solve/manual/fdiff.html)
--dvd
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Gerard J. Kleywegt
[Research Fellow of the Royal Swedish Academy of Sciences]
Dept. of Cell & Molecular Biology University of Uppsala
Biomedical Centre Box 596
SE-751 24 Uppsala SWEDEN
http://xray.bmc.uu.se/gerard/ mailto:[EMAIL PROTECTED]
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