B-factor discrepancy
I am refining a single-mutant structure at 2.1 A. The native was solved years ago by heavy atom phasing. The reported average B-factors for alpha carbons especially of the original structure were significantly lower than the ones I am seeing. around 15 vs. around 25. Has anyone any idea if this is perfectly fine and its simply something intrinsic to my crystals? Also at this resolution, should I try to refine any residues at all anisotropically? Thanks for the guidance
On Mon, 2011-03-14 at 13:13 -0400, Yuri wrote:
Has anyone any idea if this is perfectly fine and its simply something intrinsic to my crystals? Also at this resolution, should I try to refine any residues at all anisotropically?
It's fine. Check if you see the same tendency in the Wilson B-factors - it's entirely possible for a wild-type and mutant to differ that much in overall B-factor (there could be many reasons for increased disorder). At this resolution anisotropic B-factors for protein atoms are probably ill-advised. If you have heavier atoms (e.g. metal ions), then it may be OK to treat them anisotropically. Ultimately, the decision is made based on what happens to electron density and/or R-values. -- "I'd jump in myself, if I weren't so good at whistling." Julian, King of Lemurs
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Yuri