Dear All, 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". In the "Refinment settings" of the Phenix refine graphical interface, will you please tell me which button is for the anisotropic ADP? The individual B-factors, or the Group B-factors, or only the "Optimize X-ray/ADP weight"? I am looking forward to getting your reply. Smith
None of those. In phenix, anisotropic individual ADPs will be refined at
high resolution (better than 1.5 Å resolution by default). In the GUI,
this limit is set under Global Refinement Parameters > Resolution Limit for
automatic anisotropic ADPs.
Best wishes
kmj
On Fri, Feb 20, 2015 at 2:07 AM, Smith Lee
Dear All,
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".
In the "Refinment settings" of the Phenix refine graphical interface, will you please tell me which button is for the anisotropic ADP? The individual B-factors, or the Group B-factors, or only the "Optimize X-ray/ADP weight"?
I am looking forward to getting your reply.
Smith
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Hello,
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. Pavel
participants (3)
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Kevin Jude -
Pavel Afonine -
Smith Lee