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parameter file info for La+3 and Lu+3 ions

Robert D Scavetta scavetta at XTREME.UCR.EDU
Fri Feb 10 11:15:40 EST 1995

Hi All,

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

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