[phenixbb] on TLS for Phenix refine

Pavel Afonine pafonine at lbl.gov
Sun Feb 22 09:45:49 PST 2015


>     For TLS, the document says,
>     "Can I use both TLS and anisotropic ADPs?
>     Yes, but not for the same atoms - since TLS is essentially
>     constrained anisotropic refinement, the two methods are mutually
>     exclusive".

this needs to be clarified, I think:

TLS parametrization describes concerted (rigid body) motion of molecules 
and their domains that happens regardless the resolution of measured 
diffraction data. Therefore TLS model can (and should) be used at any 
resolution. However known refinement programs are limited in a sense 
that they cannot combine TLS with individual anisotropic ADP refinement 
(an atom belonging to a TLS group cannot be refined with individual 
anisotropic B-factor); this is purely technical limitation.


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