[phenixbb] phenix.refine and multi-metals centers
Carlos Frazao
frazao at itqb.unl.pt
Tue Mar 9 03:17:44 PST 2010
Hi
I have a doubt on the refinement of e doubled metal center. I know that:
1) one may fix the metals to their actual positions by using e.g.
refine.sites.individual="not element Fe"
2) one may use "phenix.metal_coordination my.pdb" to obtain a dictionary
for the actual metals coordinations
but how does phenix.refine handels metal-to-metal interactions? How
should one set the refinement of a metallo protein with a two metals
centre, in order not to bias the final result (metal to metal distances) ?
Thanks a lot,
Carlos
--
**************************************
Dr. Carlos Frazao
Structural Biology Laboratory -
Macromolecular Crystallography Unit
ITQB-UNL, Av Republica, Apartado 127
2781-901 Oeiras, Portugal
Phone: (351)-214469666
FAX: (351)-214433644
e-mail: frazao at itqb.unl.pt
www.itqb.unl.pt
More information about the phenixbb
mailing list