I am finishing the final stages of refinement with TLS at 1.7 Å and want to begin some B-factor analysis.  Also, I am setting up for a series of ensemble refinements. However, I am second guessing myself and have been finding that several basic questions that are not explicitly answered by the Phenix documentation.

(1) Just to be sure, I looked for the definition of what is written in the ATOM records of the output PDB file after refinement with TLS:  residual B or total B (residual B + TLS contribution). I always thought the latter after refinement with TLS, but nothing was explicitly stated.

(2) Also, I have looked for it extensively in the Phenix documentation, I have not found any information on phenix.tls, even though in several places (e.g., phenix.ensemble_refinement), there are explicit references to phenix.tls:  “If TLS is used the TLS components must be present in the atom records (see phenix.tls)”  The information from just doing % phenix.tls -h does not give enough insight into options and there use.

Can someone point me to the right place to get these answers?

Thanks,

Michael

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R. Michael Garavito, Ph.D.

Professor of Biochemistry & Molecular Biology

513 Biochemistry Bldg.   

Michigan State University      

East Lansing, MI 48824-1319

Office:  (517) 355-9724     Lab:  (517) 353-9125

FAX:  (517) 353-9334        Email:  [email protected]

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