Re: [ccp4bb] Restraints after refinement

2014-11-21 Thread CHAVAS Leonard
Dear Jeorge just as a curiosity: 1- do you see a continuous electron density for the ligand, before and after performing the refinement? 2- do you have only one copy of the molecule(s), and if not, do you see the same behaviour for all the ligands? 3- what are the B-factor values for the ligand?

[ccp4bb] Restraints after refinement

2014-11-21 Thread jeorgemarley thomas
Dear all, I am working on my molecule, but after running Refmac5 restrained refinement the bonding distances and angles are broken. I used Phenix to create the ligand and used Coot to place the ligand into the correct location in the molecule, merged the ligand and molecule coordinates, and save