Hi Phil, I'm replying since I implemented TLS refinement in phenix.refine. Honestly, I've never done such comparisons, so I can't really comment on this thoroughly. The ADP refinement in phenix.refine is described here: http://www.phenix-online.org/newsletter/CCN_2010_07.pdf starting at page 23 (this is the very latest source), and here (older) http://www.ccp4.ac.uk/newsletters/newsletter45/articles/Tmax-CCP4_Afonine-Ur... and here (oldest): http://www.phenix-online.org/papers/ccp4_july_2005_afonine.pdf and for completeness: http://journals.iucr.org/d/issues/2005/07/00/gx5040/index.html I'm happy to further discuss it, see your suggestions and do tests if it comes to it (although I'm in travel now, and I will return back from UK and France sometime around Octber 20, so I may not be interactively responsive during this time). I'm interested in feedback and constructive suggestions. Thanks for questions and all the best! Pavel. On 10/13/10 11:20 AM, Phil Jeffrey wrote:
I'm having a discussion with a colleague here about what we expect to see on a model with and without TLS being used. I had the expectation that if you'd compared both models the Biso values reported in the ATOM line for the same atom w/ and w/o TLS would be somewhat comparable. Not the same, because the ADP model is different, but similar.
However in the case of the TLS-refined model the average B-factors are systematically higher over the whole structure (86 A^2 vs 69A^2 for one polypeptide chain). Is this reasonable ? Expected ?
Phil Jeffrey Princeton _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb