[buster-discuss] Refinement with Iridium Hexamine

Russell Chan ruchan at ucsd.edu
Mon Dec 9 21:34:08 CET 2013

I'm currently trying to refine a structure that contains Iridium hexamines.
I'm using a cif file that I obtained from coot in the restraint section,
however I've run into an error with gelly. From gelly_screen.log it exits
 *** ERROR in finding ccp4_atomtype data for (used) residue type: IRI
 *** ERROR     for atom name IR
 *** ERROR     this has a ccp4_energy_type: invali
 *** ERROR     but cannot find any vdw info for such an atom?

Could anyone advise on how to fix this problem?

Russell Chan
University of California, San Diego
Toor Lab Research Group
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