[phenixbb] Solving a protein - ligand structure

Tom Vanmarcke Tom.Vanmarcke at ugent.be
Wed May 20 01:01:00 PDT 2020


We are trying to solve a protein structure that contains a ligand (polyoxometalate). We found the ligand in the electron density but through the middle of the ligand goes a 2 fold axis. For this reason, we placed the occupendency of the ligand on 0.50. When we try to refine the structure using phenix.refine, the ligand breaks down even when adding a cif restrain file.
The cif restrain file contains information about atoms, angles and bond lengths.

Is there a way to fix this problem?


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