Re: [phenixbb] Occupancy refinement

On Thu, May 31, 2012 at 11:55 AM, Jerome Nwachukwu wrote:

I have a 2.2Å structure containing a ligand in at least 2 alternate conformations. When the structure is refined via XYZ refinement + occupancy using phenix.refine, both ligand conformers are kicked out of the electron density. Is there a way to prevent this?

You have to set the altloc identifier for the two conformations - it's the column next to the residue ID, i.e.: ATOM 5085 N AALA 270 19.772 -6.267 40.250 0.75 5.17 ATOM 5090 N BALA 270 19.733 -6.282 40.242 0.25 5.04 -Nat