I'm trying to refine several Ca+2 binding proteins that have been crystallized
in the presence of either La+3 or Lu+3. The parameter files for these ions
give me the following values for eps and sigma (these values were someones
guess, and not a very good one). I know these are wrong!! Does anyone have
the correct values or a better guess than what I have??
eps (kcal/mol) 0.1000
eps (1:4) 0.1000
sigma (A) 1.1500
sigma (1:4) 1.1500
Thanks in advance for your help.
Robert D Scavetta
Dr. Francis Jurnak's Laboratory
Department of Biochemistry
University of California, Riverside
scavetta at xtreme.ucr.edu or scavetta at ucrac1.ucr.edu