Dear Jan,
It is hard to compare refinement results from different refinemnt procedures because not all the information you need is stored in the output PDB file. I agree with Dirk that you just have to 'pick your own standard'. Provided all you models are the output of a converged refinement, you can (e.g.) just do a 0-cycle run of restrained refinement in Refmac with fixed TLS tensors (if applicable). Cheers, Robbie Joosten Date: Thu, 25 Feb 2010 14:38:02 +0000 From: [email protected] Subject: [ccp4bb] about comparing Rwork and Rfree factors of different refinement trials To: [email protected] Dear all, I do have a question about comparing Rfree and Rwork factors of different refinement trials whereas I always started with the same pdb file and structure factors (phasing by MR). Means I had a protein structure which was (not just by me) refined several times in different ways also with different programs and also accordingly got different R factors for each finally refined structure. Could anyone suggest if there is something like a "standard run" which makes all these R factors (or "derivatives" since this run should change the R factors) better comparable? (E.g. it did not work for me to do a 1 cycle rigid body refinement in refmac hoping that the R factors are measured well and the structure does not change much. In fact, the R factors increased dramatically, lets say Rfree from 30% to 40%.) Many thanks for your suggestions! Jan __________________________________________________ Do You Yahoo!? Sie sind Spam leid? Yahoo! Mail verfügt über einen herausragenden Schutz gegen Massenmails. http://mail.yahoo.com _________________________________________________________________ New Windows 7: Simplify what you do everyday. Find the right PC for you. http://windows.microsoft.com/shop
