Hi Maia, run phenix.metal_coordination model.pdb which will create elbow.edits file containing restraints definitions for Mg - check them and edit if necessary to match your expectations. Then, next time you run phenix.refine, just give this elbow.edits file at input: phenix.refine model.pdb data.mtz other_parameters elbow.edits I presume it can all be done from PHENIX GUI as well. Pavel. On 2/28/10 10:01 AM, Maia Cherney wrote:
Hi, I have a ligand (ADP) has a coordinated Mg2+ ion. The distance between Mg and each of the 6 ligands should be around 2.1 A. Does the program have the proper restraints for this distance (Mg2+-to-O) or I should manually make these restraints?
Maia _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb