[phenixbb] phenix.refine and multi-metals centers

Carlos Frazao frazao at itqb.unl.pt
Tue Mar 9 03:17:44 PST 2010


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,

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

More information about the phenixbb mailing list