Hello All, We have run into a problem recently when working with cif files for ligands that have been either soaked or cocrystallized with the proteins we are looking at. Most of the ligands cif files have been used previously and while not in the CCP4 library database are available from the pdb ligand database. Now when we go to use them, specifically in coot after refinement in Refmac we get an error saying there are no restraints for the ligand. We have tried reading the cif file in before and after reading the pdb file in.
We can put the molecule/ligand and cif file into Phenix and all seems well with coot but when moving back to CCP4/coot we still have the problem. Both CCP4 and Phenix are using the same version of coot so I don’t think it is a version problem with coot. Any insight would be appreciated. Thanks, Leonard Thomas, Ph.D. Macromolecular Crystallography Laboratory Oklahoma COBRE in Structural Biology Price Family Foundation Institute of Structural Biology University of Oklahoma Department of Chemistry and Biochemistry Stephenson Life Sciences Research Center 101 Stephenson Parkway Norman, OK 73019-5251 Office: (405)325-1126 lmtho...@ou.edu<mailto:lmtho...@ou.edu> http://structuralbiology.ou.edu/mcl
