[phenixbb] Anisotropy with TLS
e.m.osipov at gmail.com
Thu May 31 02:00:21 PDT 2018
чт, 31 мая 2018 г., 12:00 Pavel Afonine <pafonine at lbl.gov>:
> 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 in
> 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
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