Three-dimensional structure determination using multiple-scattering analysis of XAFS: applications to metalloproteins and coordination chemistry

The use of multiple-scattering analysis of X-ray absorption fine structure (XAFS) data for the determination of three-dimensional structures of the active sites of proteins and reactive inorganic species is reviewed, with reference to applications from the authors' research. In particular, the procedures used in the analysis and the advantages and disadvantages of the techniques are described together with a critical evaluation of the information that is obtainable. Particular reference is made to the binding of NO to heme proteins, the structural determination of reactive intermediates in the redox bioinorganic chemistry of Cr, the characterization of anti-inflammatory metal complexes in pharmaceutical preparations, the scattering from hydrogen atoms (first and second coordination shell), and metal dinitrogen complexes. (C) 2004 Elsevier B.V. All rights reserved.