[phenixbb] high average b-factor vs. Wilson B

Frank von Delft frank.vondelft at sgc.ox.ac.uk
Wed Aug 4 06:00:05 PDT 2010

On 04/08/2010 13:36, Gino Cingolani wrote:
> Do you have NCS and are you using TLS?
> If so, try to first use NCS to refine atom positions,
> then do TLS refinement without imposing NCS.
> If you think about, it doesn't make too much sense to use ncs-restraints when splitting a structure in TLS groups.
I assume you're talking specifically about NCS B-factor restraints?  
That I'd agree with -- indeed, I routinely loosen NCS B-factor 
restraints even without TLS>

However if what you're recommending is to remove NCS xyz-restraints as 
well, only because you're including TLS groups refined, I'm afraid that 
does not make sense:  TLS is part of the uncertainty parametrization, 
not of the positional parameters.

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