[phenixbb] NCS, TLS and anisotropic b-factors

Paul Adams pdadams at lbl.gov
Tue May 8 11:04:34 PDT 2012

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 <nechols at lbl.gov> wrote:

> 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.)
> -Nat
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