Hello, I am trying to run restrained refinement with Refmac5 (version 5.5.0109), including refinement of isotropic temperature factors, and I am seeing some very unusual behavior by the program. In the output pdb file, nearly all of the individual atomic B factors have a value of 2.0! My data is only to 2.9 Angstrom so I've been told to expect much larger atomic B factors. I am using anisotropy-corrected data (I ran my original data through the ellipsoidal truncation anisotropy correction server from UCLA), but when I repeated the run using the original uncorrected mtz file I still saw an average atomic B around 10. I also looked back at the output pdbs from some previous rigid-body refinements (using the same anisotropy-corrected data) and there the B factors are much higher, 50-100. I'm not sure how to prevent Refmac from making this mistake--can anyone offer a suggestion?
Thanks, Kyle Kyle T. Dolan Department of Biochemistry and Molecular Biology The University of Chicago [email protected]
