Hello everyone, I have two structures of a protein bound to two different small molecules I am trying to refine with REFMAC5 from CCP4 v6.0.0. One has a resolution of 3.2 and the other has a resolution of 2.9. If I use TLS refinement parameters on these structures I can get the Rwork/Rfree down to 19.5/26.4 (3.2 angstrom) and 20.7/27.5 (2.9 angstrom). Without TLS refinement the Rwork/Rfree are 21.2/29.1 (3.2 angstrom) 22.2/27.5 (2.9 angstrom). The question I have is in regards to the Bfactors for these refinements. The average Bfactors are approximately 100 for the 3.2 angstrom structure and 70 for the 2.9 angstrom structure (These are the residual Bfactors before using TLSANL to calculate the full Bfactor with the addition of the TLS contribution) according to Baverage from CCP4. These Bfactors seem very high to me, are they acceptable for publication? Is TLS refinement appropriate in my case with my resolution (I read a paper from Sandalova et al. 2001 PNAS p 9533-8 where they performed TLS refinement at 3.0 angstrom resolution)? Any suggestions are welcome!
Cheers, Jim -- Jim Fairman Graduate Research Assistant Department of Biochemistry, Cellular, and Molecular Biology (BCMB) University of Tennessee -- Knoxville 216-368-3337 [EMAIL PROTECTED] [EMAIL PROTECTED]
