Re: [ccp4bb] Problem with TLS

2009-10-29 Thread Pavel Afonine
Hi Matthias, a few suggestions: - use TLSMD server to define TLS groups; - before using TLSMD do some group ADP refinement with one or two refinable ADP per residue (you can do it in phenix.refine), so you get less biased ADPs from previous restrained B-factor refinement; - just out of curiosi

Re: [ccp4bb] Problem with TLS

2009-10-29 Thread Eleanor Dodson
I dont understand it either but I have also found there are problems with starting again from the previous end point.. If you have run TLSANL after the refinement, then the TLSOUT would be totally inappropriate to start from.. The TLS records n the PDB file and the ANISOU records are completely

[ccp4bb] Problem with TLS

2009-10-29 Thread Matthias Zebisch
Dear BB! I have a strange problem with TLS refinement and refmac. In my AU there are 4 monomers of the same protein. Based on structural subdomains I defined 3 TLS groups for each of those monomers so that the overall TLS group number is 12. When I do TLS and restrained refinement from the GUI u