[phenixbb] NCS, TLS and anisotropic b-factors

Nathaniel Echols nechols at lbl.gov
Tue May 8 07:55:14 PDT 2012

On Tue, May 8, 2012 at 7:45 AM, Morten Groftehauge
<mortengroftehauge.work at gmail.com> 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.)


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