[phenixbb] Anisotropy with TLS

Pavel Afonine pafonine at lbl.gov
Thu May 31 02:00:14 PDT 2018

Some reading suggestions that should help (I'm not claiming this is a 
complete list of relevant resources!!!):

1) TLS from fundamentals to practice. Urzhumtsev A, Afonine PV, Adams 
PD. Crystallography Reviews 19, 230-270 (2013).

2) From deep TLS validation to ensembles of atomic models built from 
elemental motions. Urzhumtsev A, Afonine PV, Van Benschoten AH, Fraser 
JS, Adams PD Acta Cryst. D71, 1668-83 (2015).

3) "On atomic displacement parameters (ADP) and their parameterization 

Towards automated crystallographic structure refinement with 
phenix.refine. Afonine PV, Grosse-Kunstleve RW, Echols N, Headd JJ, 
Moriarty NW, Mustyakimov M, Terwilliger TC, Urzhumtsev A, Zwart PH, 
Adams PD. Acta Cryst. D68, 352-367 (2012).


On 5/31/18 15:49, Eugene Osipov 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: e.m.osipov at gmail.com <mailto:e.m.osipov at gmail.com>

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