[buster-discuss] Restraints
F.Xavier Gomis-Rüth
xgrcri at ibmb.csic.es
Wed Feb 7 12:36:18 CET 2018
Dear Buster List,
we are currently working with a very large low-resolution structure and
using BUSTER/TNT for refinement and map calculation.
Given the limitation of the resolution, we would be very interested in
applying enhanced rotamer, geometric (for bond lengths and
angles) and Ramachandran restraints, as the evaluation with MOLPROBITY
after each refinement cycle gives a very high number of
outliers despite a good overall Clashscore (6.14; 100%) and Molprobity
Score (2.63; 96%). Is there a way to impose such restraints?
Thanks a lot in advance,
Xavier
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