Am refining a structure in P3(1)21 with three copies in the ASU. It is
pretty close to completion R/Rfree 18/21 with 2A data.
However in one copy a section that is clear in the other two is poor as
it meets itself on a two fold.
My interpretation is that one copy of the loop is in a visible
conformation that is on the two fold axis and the symmetry related copy
is disordered so it does not clash. Presumably close to half the time
the ordered copy is from one side and the rest from the other to give
the symmetric density.
If you push the structure into the density then the symmetry related
copy clashes.
Is this conformation refineable in refmac5 or phenix if the occupancy is
set to zero?
Should I allow clashes to push both copies either side of the density as
is currently happening?
Any tips on dealing with this?
Best wishes
Nick
--
Prof Nicholas H. Keep
Executive Dean of School of Science
Professor of Biomolecular Science
Crystallography, Institute for Structural and Molecular Biology,
Department of Biological Sciences
Birkbeck, University of London,
Malet Street,
Bloomsbury
LONDON
WC1E 7HX
email [log in to unmask]
Telephone 020-7631-6852 (Room G54a Office)
020-7631-6800 (Department Office)
Fax 020-7631-6803
If you want to access me in person you have to come to the crystallography entrance
and ring me or the department office from the internal phone by the door
