Hi Markus,
You can add plenarity restraint to your LINK. You can model it after one of the peptide LINKs in the mon_lib_list.cif file from CCP4. Cheers, Robbie Sent from my Windows 10 phone Van: Markus Heckmann<mailto:markus.21...@gmail.com> Verzonden: maandag 3 juli 2017 16:46 Aan: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> Onderwerp: [ccp4bb] to fix angle between ligand and residue atoms Dear ccp4-ers, I have a data set at 2.8 A. There is clear *continuous* density for a ligand + residue. I used the LINK record to connect the S-gamma-atom from Cys to C1-atom of ligand OCA. My biochemistry collaborator says that CB-SG-C1-O1 should be approximately planar. However, during refinement with REFMAC5, the connecting region does lose planarity. The ligand and residue does indeed stay properly inside the density. I assume this is due to the low(er) resolution. Should I fix the planarity or should I leave it to the refinement? Thank you all, Markus
