[phenixbb] difference in B factor for NCS groups

Pavel Afonine PAfonine at lbl.gov
Fri Aug 21 10:21:50 PDT 2009

Hi James,

to add to Paul's reply, I would also try using the weight optimization 
for B-factors refinement to see how much difference it makes (use 
"optimize_wxu=true" keyword for this). Since it may take longer 
(sometime significantly longer) than a regular refinement run, you may 
want to try it once or as the final refinement step.


On 8/21/09 8:17 AM, James Whittle wrote:
> Dear all,
> I'm working with a structure were one NCS copy has significantly high  
> B-factors than the other. That one copy makes few crystal contacts to  
> stabilize it.
> Is there a recommended way to adjust the refinement to reflect  
> this ... using TLS? Decreasing b_factor_weight? Is there a way refine  
> a group_b to be added to the b-factor of each atom in that chain?
> --James
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