Hello Maia, Have you checked, if there are any wrong/weird hydrogens defined at your ligand? That can screw up your defined geometry. I usually use refmac to check my cifs, by running it using "structure idealisation" and "generate all hydrogens and output to coordinate file", putting in the coordinates of the ligand and the respect cif file. Than you will see, what is actually in your cif file. Maybe that helps Sabine Maia Cherney wrote:
Hi all, I am trying to refine a complex with a covalent inhibitor (E-64) that has a carboxylate group. My model has it planar, but after refinement the two oxygens of the carboxyl group get out of the plane. In the cif file generated by elbow this plane description is missing, I added it manually, but the result is the same.
Maia _______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb