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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. <br>
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<div id="AppleMailSignature">Thanks,
<div>Nick</div>
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On 31 May 2018, at 08:52, Eugene Osipov <<a href="mailto:e.m.osipov@gmail.com">e.m.osipov@gmail.com</a>> wrote:<br>
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<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>
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-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature"><font size="2" face="Arial">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">e.m.osipov@gmail.com</a></font></div>
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