Dear phenix.bb / Jeff / Nat
I think I've found out (possibly) what the issue was. If you click on "NCS options" in the phenix.refine window, there is a check-box "Fix rotamer outliers first" and "Check for consistency between NCS-related sidechains" - both which are selected by default. A quick uncheck of these options seems to have cured my ills for today.
With thanks,
Tony.
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Dr Antony W Oliver
Senior Research Fellow
CR-UK DNA Repair Enzymes Group
Genome Damage and Stability Centre
Science Park Road
University of Sussex
Falmer, Brighton, BN1 9RQ
email: [email protected]mailto:[email protected]
tel (office): +44 (0)1273 678349
tel (lab): +44 (0)1273 677512
From: Jeff Headd
It is not necessary to exclude residues when using the torsion angle NCS restraints, even if they are in different rotamers. The potential used to restrain related torsions automatically shuts off in cases where the related torsions are sufficiently different, such as for different rotameric states.
One possibility here is that the sidechains forming crystal contacts are in non-rotameric conformations - in this case, wouldn't the rotamer correction try to adjust them to agree with other chains? -Nat _______________________________________________ phenixbb mailing list [email protected]mailto:[email protected] http://phenix-online.org/mailman/listinfo/phenixbb _______________________________________________ phenixbb mailing list [email protected]mailto:[email protected] http://phenix-online.org/mailman/listinfo/phenixbb