Dear all, I am trying to deposit a pdb containing TLS groups. PDB instructions states:
"As we have mentioned on the start page for autodep, entries refined using REFMAC with TLS parameters must now contain the full B-factor in ATOM/HETATM records, with the TLS contribution coded into ANISOU records." I did run Refmac with TLS parameters and, as such, I would expect that all the values necessary to pdb deposition would be on the pdb coming out from refmac. However, when I deposit the pdb a 'serious error' comes up, not allowing me to deposit the coordinates: "You will NOT be allowed to proceed for deposition unless these issues are corrected. *TLS and ANISOU/RESIDUAL B-FACTORS.* As we have mentioned on the start page for autodep, entries refined using REFMAC with TLS parameters must now contain the full B-factor in ATOM/HETATM records, with the TLS contribution coded into ANISOU records.Your entry contains TLS records but no ANISOU records OR Residual B-factors. Please correct this and reupload your structure for validation" I don't really understand why these supposed missing values are not already contained in the pdb file, and I can't figure out how to get them. Does anyone knows how to fix this situation? Thanks in advance! Catarina Silva
