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use ncs restraints instead of constraints. you could leave out restraints for
sidechains for which you have clear evidence in the density that they do not
obey the ncs. you can experiment with different ncs weights to see which gives
you the lowest rfree and smallest rfree-r.
most of the old wisdom still applies today - see e.g.:
- G J Kleywegt & T A Jones, "Where freedom is given, liberties are taken",
Structure, 3, 535-540 (1995).
-> http://xray.bmc.uu.se/cgi-bin/gerard/reprint_mailer.pl?pref=28
- G J Kleywegt & A T Brunger, "Checking your imagination: applications of the
free R value", Structure, 4, 897-904 (1996)
-> http://xray.bmc.uu.se/cgi-bin/gerard/reprint_mailer.pl?pref=37
- G J Kleywegt, "Use of non-crystallographic symmetry in protein structure
refinement", Acta Crystallographica, D52, 842-857 (1996)
-> http://xray.bmc.uu.se/cgi-bin/gerard/reprint_mailer.pl?pref=35
- G J Kleywegt & T A Jones, "Model-building and refinement practice", Methods
in Enzymology, 277, 208-230 (1997)
-> http://xray.bmc.uu.se/gerard/gmrp/gmrp.html
- G J Kleywegt, "Experimental assessment of differences between related
protein crystal structures", Acta Crystallographica, D55, 1878-1884 (1999).
-> http://xray.bmc.uu.se/cgi-bin/gerard/reprint_mailer.pl?pref=55
--dvd
******************************************************************
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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