Hi Herman, PDB_REDO actually also makes a file with total B-factors that is used for calculation of the real-space correlation coefficient. It is in the PDB_REDO working directory named 9xyz_final_tot.pdb (with '9xyz' being your job id).
Cheers, Robbie > On 11 December 2013 10:59, <herman.schreu...@sanofi.com> wrote: > > Dear bulletin board, > > > > I recently submitted a coordinate file to the pdb that had been optimized > with pdbredo, which used TLS refinement. All TLS parameters are in the > header, but the pdb wants these to be converted to ANISO records. I did a > google search and also looked into Tlsanl, but did not get a clear idea how to > proceed. Tlsanl e.g. wants a .tls file, which I could not find amongst the > pdbredo output files. Also I do not think I need a .tls file, since the > information is in the pdb header. Also, at different times, different > definitions of TLS parameters seemed to have been around. > > > > So what is the current practice to convert TSL parameters to ANISO records > (Refmac 5.7.0029 was used)? Should I apply the overall anisotropic B factors > to Fobs, or are these also integrated in the ANISO records, or should I leave > these alone? > > > > Thank you for your help, > > Herman > > > >
