Good morning/day/evening all, I have a structure that is refined, with the exception of the molybdenum (MoOOS) cofactors (there are two of them), which are square pyramidal and coordinated to 2 sulfurs in an enedithiolate of a pterin ring. I have brought up my issues with refining this before in REFMAC, but something just dawned on me as I work through/with it.
Although I define the Mo, O1, O2, S atoms as ATOM records in the PDB, with restrained refinement in REFMAC, the resulting *_refmac1.pdb file converts the MO to a N. If I define the 4 atoms above as HETATM records, the same happens with the output PDB, changing all 4 atoms back to ATOM records and redefining the MO as N. I am also still getting problems with the connectivity of the atoms in the coordination sphere of the molybdenum, but that may be a side issue to this confusing problem with the record lines in my output PDBs here. Thank you, Jim ____________________________________________________________________________________ Building a website is a piece of cake. Yahoo! Small Business gives you all the tools to get online. http://smallbusiness.yahoo.com/webhosting