[phenixbb] Anisotropy with TLS
Pearce, N.M. (Nick)
n.m.pearce at uu.nl
Thu May 31 00:02:10 PDT 2018
TLS refinement results in an anisotropic b-factor component per atom. You then add to this the individual atomic isotropic b-factor and you’ll get something that’s still anisotropic — that’s what’s stored in the ANISOU records.
On 31 May 2018, at 08:52, Eugene Osipov <e.m.osipov at gmail.com<mailto:e.m.osipov at gmail.com>> wrote:
Can someone shed a light on B-factor refinement in PHENIX.refine.
I am refining the structure with 2.5 A resolution, with individual B-factors and automatically defined TLS groups. Despite isotropic refinement of B-factors I still see ANISOU entries for atoms.
I figured out that these ANISOU lines appear only after TLS refinement.
So the question is how these ANISOU values are calculated?
Junior Research Scientist
Laboratory of Enzyme Engineering
A.N. Bach Institute of Biochemistry
Russian Academy of Sciences
Leninsky pr. 33, 119071 Moscow, Russia
e-mail: e.m.osipov at gmail.com<mailto:e.m.osipov at gmail.com>
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