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
