News
Notice for REFMAC Users
12/20
Depositors using REFMAC with TLS should make sure that the ATOM records contain full (and not residual) B factors before depositing an entry to the wwPDB.
When TLS is involved in refinement using a script, the keyword "tlsout addu" should be added to produce a coordinate file containing the full B factor. The latest REFMAC interface (in CCP4i) has a button "Add TLS contribution to XYZOUT" in the folder of TLS Parameters for adding this keyword.
If depositors have finished the final round of refinement without including "tlsout addu" keywords, and do not see ANISOU records in the coordinates, only the residual B factors have been generated in the coordinate file. The residual B factor needs to be updated to the full B factor in order to properly run validation checks.
If needed, the TLSANL page at http://deposit.rcsb.org/adit/REFMAC.html provides web form server and scripting information for converting files.
