[phenixbb] Occupancy refinement
Nathaniel Echols
nechols at lbl.gov
Thu May 31 14:41:25 PDT 2012
On Thu, May 31, 2012 at 11:55 AM, Jerome Nwachukwu <JNwachuk at scripps.edu> 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
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