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. 

Thanks,
Nick

On 31 May 2018, at 08:52, Eugene Osipov <[email protected]> wrote:

Hi, everyone,
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?

--
Eugene Osipov
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: [email protected]
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