I would like to be proven wrong but my feeling is, without even knowing anything about this particular system, that one cannot observe Fe-Fe pair at that distance in such complex case. However, to approach it more rigorously, the first step would be to examine the relative "importance" factors of different paths in the output of FEFF. If Fe-Fe path is well isolated in distance and importance from others (in reality, it probably is not the case) it can be done, otherwise - not.
Anatoly ________________________________ From: ifeffit-boun...@millenia.cars.aps.anl.gov <ifeffit-boun...@millenia.cars.aps.anl.gov> To: ifeffit@millenia.cars.aps.anl.gov <ifeffit@millenia.cars.aps.anl.gov> Sent: Wed Mar 11 09:40:31 2009 Subject: [Ifeffit] (no subject) Hi all, I measured Fe(II) edge EXAFS data for my protein that has two iron sites (Fe-Fe distance ~5A). My question is how to fit the model with the data? Can I discard the contribution of multiple scattering effects to the fitting? One most important information that I want to obtain is on the Fe-Fe distance. Is it enough to conclude from the raw data FT that the Fe-Fe distance in my protein sample has been changed in comparison to the Fe-Fe distance in the model (created with Feff using the crystal structure coordinates)? I try fitting using arthemis but got bad and weird results. is there any manual or step-by step guide that I can learn how to fit model of two metal sites to my data? Anther question that I have how can I get to the past discussions in the forum- is there any database for questions and answers that I can learn on the analysis of EXAFS data? Any help will be appreciated, MJacob
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