Dear all, Several models have been refined using Phenix recently. It works well . But the model's B factors in some region are very high, higher than 150 or more. Of course, the wilson B is high too, about 60-70. I remembered that the B factor can be limited in the refinement using Refmac. Can I do the similar thing in Phenix ? Thanks in advance! Best wishes, leo
I've added "u-clermont1.fr" to our list of domains with download permissions. Please let me know if there are any problems getting access to the latest release: http://www.phenix-online.org/download/ Cheers, Ralf
Hi Leo, message from Ralf: Ralf apologizes for the accidental reply.
But the model's B factors in some region are very high, higher than 150 or more. I remembered that the B factor can be limited in the refinement using Refmac. Can I do the similar thing in Phenix
The quick answer - no (and it is intentional). phenix.refine uses restraints in ADP refinement, as all other programs. The upper limit for B-factors that they can refine to is set somewhere in the code to prevent numerical issues and it is ~500 (if I re-call correctly). If your B-factors refine to 150 or more that means there is a reason for this: disorder or misplaced atoms. In this case artificially restricting B-factors doesn't seem like a good idea. Using TLS (with properly selected TLS groups) or reviewing these model regions look like a much better idea. You can also experiment trying to repeat your refinement after re-setting all B-factors to some constant value (Wilson B, for instance), and allowing enough of refinement macro-cycles to achieve the previous R-factor values. Pavel.
participants (3)
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junfeng liu
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Pavel Afonine
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Ralf W. Grosse-Kunstleve