[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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