[phenixbb] Dual conformation on symmetry axis
jan.abendroth at gmail.com
Thu Feb 4 13:38:11 PST 2016
I am running into the following problem during the refinement of a rather
small structure at 2.15Å resolution:
An Arg side chain is located very close to a crystallographic 2-fold. There
is good evidence that the side chain has two conformations. However,
because of the 2-fold, conformer A overlaps with its symmetry mate A*, as
does conformer B. Phenix wants to avoid this 'clash' and moves A and A* out
of the density, same for B and B*.
Is there a way to avoid this without reducing the symmetry? In the real
crystal, of course the two side chains are agnostic as to if they are
called A or B and will avoid one another ...
Seattle / Bainbridge Island, WA, USA
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