Model two conformations?

JPK

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Jacob Pearson Keller

Research Scientist / Looger Lab

HHMI Janelia Research Campus

19700 Helix Dr, Ashburn, VA 20147

Desk: (571)209-4000 x3159

Cell: (301)592-7004

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From: [email protected] [mailto:[email protected]] On Behalf Of Aaron Oakley
Sent: Thursday, February 1, 2018 4:37 AM
To: [email protected]
Subject: [phenixbb] side-chain on special position.

Hello fellow  Phenix-ers,

I have a structure I am trying to finish in Phenix.refine

The is one problem: a glutamate residue sitting on a crystallography 2-fold axis

with partial occupancy (picture attached). This residue and its symmetry mate appear to take turns sitting

at this position: filling the density leads to severe collision with its symmetry mate.

Building the side-chain with occupancy 0.5 doesn’t seem to help, as the residue is pushed

out of density during refinement.

Any work-arounds?

Thanks all,

Aaron