[phenixbb] difference in B factor for NCS groups

Paul Adams PDAdams at lbl.gov
Fri Aug 21 08:24:05 PDT 2009

Using TLS is the appropriate way to handle this situation. The  
restraints between NCS related atoms (if you are using NCS restraints)  
will be applied to the residual ADPs, not the total (i.e. the TLS  
should account for the difference in overall B for the molecules).

On Aug 21, 2009, at 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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Paul Adams
Acting Division Director, Physical Biosciences Division, Lawrence  
Berkeley Lab
Adjunct Professor, Department of Bioengineering, U.C. Berkeley
Vice President for Technology, the Joint BioEnergy Institute
Head, Berkeley Center for Structural Biology

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