On 10/11/14 12:46, Joel Tyndall wrote:
If a crystallographer determines a liganded structure of say a new
small molecule. Where does the cif file come from when the next
version of ccp4/phenix gets released.
Speaking for the Refmac/CCP4 monomer library, it doesn't - additional
entries for new ligands have been suspended for more than a year now.
If a cif file is not quite correct (or were not parsed against the
CSD) and is subsequently updated by an individual. Is there a process
for updating existing ligand cif files?
Yes. Garib Murshudov controls the updates and releases of the Refmac
monomer library. Updates go through him. CSD-based dictionaries are not
approved, as a matter of course.
Paul.
p.s. My understanding of "small molecule cif" is a file that might be
written by SHELX - or an extracted entry from the CSD - i.e. the
coordinates (and other parameters) of a small molecule crystal
structure. What you are referring to (it seems to me) are ligand
restraints mmCIFs (or should we say "pdbx"s? :-)).
