[Ifeffit] Problems with EXAFS Fitting of Metalloprotein Zinc Samples
Carolyn Carr
ccarr at chem.umass.edu
Mon Nov 9 12:24:07 CST 2015
Hi,
I have a general question rather than specific. I have only ever fit
XAS data on metalloproteins and one feature that I see is that when
fitting Zinc samples in R-space there is no local minima. For Cobalt
and Nickel samples I typically get one or a few fits that are
obviously significantly better in R-factor (with reasonable distances,
sigma^2, etc) but for Zinc this is not the case.
I can get many good fits and Zinc likes to increase the coordination
up to 8 for all data sets I have ever fit, although there is obviously
no physical basis in this. This is true of not just my own proteins
but Zinc samples made by collaborators, and after looking through
previous group members fit tables, they had similar issues.
My understanding is that one of the benefits of fitting in R-space is
that there is a local minima, whereas in k-space there are many
minima. I was wondering if there was a physical basis for this feature
in Zinc samples, or if perhaps my group is not aware of some
experimental setup that we should be doing for Zinc that would resolve
this problem.
Thank you for any help regarding this matter,
Carolyn Carr
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