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
