I used Coot:findwaters facility in REFMAC (CCP4 6.1.1) to add waters to
the refined structure. Often for the well ordered water sites the
routine added two water molecules in single water site, with their
distance (~1 Angs) way shorter than allowed hydrogen bonding distance. I
have to remove the extra water molecules manually.
Is this a intended feature? It seems to only create extra work to the
user. What is the purpose of having different chain IDs for waters output
from this routine?
Huiying Li, Ph. D
Department of Molecular Biology and Biochemistry
Natural Sciences I, Rm 2443
University of California at Irvine
Irvine, CA 92697, USA
Tel: 949-824-4322(or -1953); Fax: 949-824-3280
email: [email protected]
