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Some reading suggestions that should help (I'm not claiming this is
a complete list of relevant resources!!!):<br>
<br>
1) TLS from fundamentals to practice. Urzhumtsev A, Afonine PV,
Adams PD. Crystallography Reviews 19, 230-270 (2013).<br>
<br>
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).<br>
<br>
3) "On atomic displacement parameters (ADP) and their
parameterization in PHENIX"<br>
<a class="moz-txt-link-freetext" href="http://phenix-online.org/newsletter/CCN_2010_07.pdf">http://phenix-online.org/newsletter/CCN_2010_07.pdf</a><br>
<br>
4)<br>
<a class="moz-txt-link-freetext" href="http://journals.iucr.org/d/issues/2012/04/00/ba5180/ba5180.pdf">http://journals.iucr.org/d/issues/2012/04/00/ba5180/ba5180.pdf</a><br>
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).<br>
<br>
Pavel<br>
<br>
<br>
<div class="moz-cite-prefix">On 5/31/18 15:49, Eugene Osipov wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAN3ZJQXf5hhU8jh9f=2W9xUjN4W-Hs=78iEywH-7d_x_9qN6TQ@mail.gmail.com">
<div dir="ltr">Hi, everyone,
<div>Can someone shed a light on B-factor refinement in
PHENIX.refine.</div>
<div>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.</div>
<div>I figured out that these ANISOU lines appear only after TLS
refinement.</div>
<div>So the question is how these ANISOU values are calculated?</div>
<div>
<div><br>
</div>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature"><font
face="Arial" size="2">Eugene Osipov<br>
Junior Research Scientist<br>
Laboratory of Enzyme Engineering<br>
A.N. Bach Institute of Biochemistry<br>
Russian Academy of Sciences<br>
Leninsky pr. 33, 119071 Moscow, Russia<br>
e-mail: <a href="mailto:e.m.osipov@gmail.com"
target="_blank" moz-do-not-send="true">e.m.osipov@gmail.com</a></font><br>
</div>
</div>
</div>
</blockquote>
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