TY  - JOUR
AU  - Wellenreuther, G.
AU  - Parthasarathy, V.
AU  - Meyer-Klaucke, W.
AU  - DESY
TI  - Towards a black-box for biological EXAFS data analysis. II. Automatic BioXAS Refinement and Analysis (ABRA)
JO  - Journal of synchrotron radiation 
VL  - 17
SN  - 0909-0495
CY  - Chester
PB  - IUCr
M1  - PHPPUBDB-10568
SP  - 25-35
PY  - 2010
AB  - In biological systems, X-ray absorption spectroscopy (XAS) can determine structural details of metal binding sites with high resolution. Here a method enabling an automated analysis of the corresponding EXAFS data is presented, utilizing in addition to least-squares refinement the prior knowledge about structural details and important fit parameters. A metal binding motif is characterized by the type of donor atoms and their bond lengths. These fit results are compared by bond valance sum analysis and target distances with established structures of metal binding sites. Other parameters such as the Debye-Waller factor and shift of the Fermi energy provide further insights into the quality of a fit. The introduction of mathematical criteria, their combination and calibration allows an automated analysis of XAS data as demonstrated for a number of examples. This presents a starting point for future applications to all kinds of systems studied by XAS and allows the algorithm to be transferred to data analysis in other fields.
KW  - Algorithms
KW  - Binding Sites
KW  - Biopolymers: chemistry
KW  - Metalloproteins: chemistry
KW  - Metals: chemistry
KW  - Protein Binding
KW  - X-Ray Absorption Spectroscopy: methods
KW  - Biopolymers (NLM Chemicals)
KW  - Metalloproteins (NLM Chemicals)
KW  - Metals (NLM Chemicals)
LB  - PUB:(DE-HGF)16
C6  - pmid:20029108
UR  - <Go to ISI:>//WOS:000272990700003
DO  - DOI:10.1107/S0909049509040576
UR  - https://bib-pubdb1.desy.de/record/87625
ER  -