I see in your script you used Weight Auto - play a bit with that value and you will find a better fit. Have you used the same TLS groups ? I don't see that you are using TLS refinement in your script.
Jürgen - Jürgen Bosch Johns Hopkins Bloomberg School of Public Health Department of Biochemistry & Molecular Biology Johns Hopkins Malaria Research Institute 615 North Wolfe Street, W8708 Baltimore, MD 21205 Phone: +1-410-614-4742 Lab: +1-410-614-4894 Fax: +1-410-955-3655 http://web.mac.com/bosch_lab/ On Sep 10, 2010, at 1:33 AM, Hailiang Zhang wrote: > Hi there: > > I want to reproduce the R factor provided by PDB file. The structure was > refined by REFMAC, and so I think if I try a REFMAC refinement based on > the pdb file and reflection data, the initial R factor given by REFMAC > should be it. > > The pdb file provides residual B factors with TLS given by the header. I > therefore generated the PDB with the total anisotropic B, based on which I > tried REFMAC. However, the initial R_free was higher than provide by PDB > (0.226 vs 0.216). > > Not sure why I can't reproduce R based on the same program. Thanks for any > advice. > > Best Regards, Hailiang
