[phenixbb] Partially occupied side chains in special position

Nicholas Keep n.keep at mail.cryst.bbk.ac.uk
Tue Sep 4 08:02:43 PDT 2012

I have an ARG which has nice density for its guanadinium group on a 2 
fold. This is the same conformer from the two copies.  The occupancy of 
this chain is set to 0.5 and a second conformer that does not cross the 
two fold is provided.
There is clearly a repulsion term in phenix refines that moves the 
quanadinium away from the two fold.  Do the atoms of the guanadinum 
group need to have an occupancy of 0.25? Can I specify no repulsion 
between these symmetry elements?

Best wishes

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,

email     n.keep at mail.cryst.bbk.ac.uk
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

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