Re: [phenixbb] Fixing a ligand by a symmetry axis

Hi Simon,

I tried setting the occupancy to 0.5 however it still moved the atoms out of position.

hm... then I don't know. If you send me the data and model and parameter file (if any used) then I will have a look and may be talk to collegues about this.

Is there a way I can prevent phenix.refine from moving any of the ligand atoms in the last round of refinement, or alternatively add a restraint that will apply across the symmetry axis?

Technically, there are many ways to force the molecule to stay where you want. But normally it shouldn't move in the first place, so it is good to find why it is moving out of place, and if we fail to find this out then we can force it. Pavel.