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

If not already tried we'd also suggest use of the torsion space NCS - in a recent nightly build. Jeff can say more about the modification of the ADP restraints in this case. Paul Adams Sent from my iPhone On May 8, 2012, at 10:55 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