On Thu, Jun 21, 2012 at 7:49 AM, Jeff Headd wrote:

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

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. --- 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 mailto:[email protected]> Reply-To: PHENIX user mailing list mailto:[email protected]> Date: Thu, 21 Jun 2012 07:57:36 -0700 To: PHENIX user mailing list mailto:[email protected]> Subject: Re: [phenixbb] phenix.refine and torsion-angle ncs Yes, that's possible, assuming that one of the sidechains is rotameric and the other isn't. The rotamer will only be changed, though, if it's an improved fit to the map. Jeff On Thu, Jun 21, 2012 at 7:54 AM, Nathaniel Echols mailto:[email protected]> wrote: On Thu, Jun 21, 2012 at 7:49 AM, Jeff Headd mailto:[email protected]> wrote:

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