Re: [phenixbb] NCS, TLS and anisotropic b-factors

Hello, yes, we do observe cases when using NCS in ADP refinement is not useful. This does not suggest that using NCS as a priori knowledge should not be used in ADP refinement. However this does suggest that we still yet to find the best usage of it. Pavel On 5/8/12 7:55 AM, Nathaniel Echols wrote:

On Tue, May 8, 2012 at 7:45 AM, Morten Groftehauge wrote:

...

Okay, brilliant. I had a base go off the rails with B-factor and it's NCS mate got weird positive difference density. So I instantly looked for stuff in the manual to explain it. Like I said it was a stupid question =) One word of caution: the use of B-factor restraints on NCS-related atoms frequently makes structures much worse - Jeff and I have found lots of examples where chains have nearly identical conformations but wildly different B-factors. So you might want to experiment with setting the NCS B-factor weight to zero. (The reason this isn't the default is a) historical baggage, and b) where appropriate, it does help a little bit with overfitting.)

-Nat _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb