A rapid, exact, curved-wave theory for EXAFS calculations. II. The multiple-scattering contributions

Gurman, S. J.; Binsted, Norman; Ross, I. N.

doi:10.1088/0022-3719/19/11/021

Cited by 390 publications

(197 citation statements)

References 13 publications

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“…The program calculated the theoretical EXAFS for defined structural models based on the curved wave theory. Parameters of each structural model, namely, the atomic distances (R), the Debye-Waller factors (2r 2 ), and a residual shift of the threshold energy (EF), were refined, minimizing the fit index [22][23][24]. An amplitude reduction factor of 1.0 was used throughout the data analysis.…”

Section: X-ray Absorption Spectroscopy Measurementsmentioning

confidence: 99%

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Distorted octahedral coordination of tungstate in a subfamily of specific binding proteins

et al. 2009

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Bacteria and archaea import molybdenum and tungsten from the environment in the form of the oxyanions molybdate (MoO 4 2-) and tungstate (WO 4 2-). These substrates are captured by an external, high-affinity binding protein, and delivered to ATP binding cassette transporters, which move them across the cell membrane.We have recently reported a crystal structure of the molybdate/tungstate binding protein ModA/WtpA from Archaeoglobus fulgidus, which revealed an octahedrally coordinated central metal atom. By contrast, the previously determined structures of three bacterial homologs showed tetracoordinate molybdenum and tungsten atoms in their binding pockets. Until then, coordination numbers above four had only been found for molybdenum/tungsten in metalloenzymes where these metal atoms are part of the catalytic cofactors and coordinated by mostly non-oxygen ligands. We now report a high-resolution structure of A. fulgidus ModA/WtpA, as well as crystal structures of four additional homologs, all bound to tungstate. These crystal structures match X-ray absorption spectroscopy measurements from soluble, tungstate-bound protein, and reveal the details of the distorted octahedral coordination. Our results demonstrate that the distorted octahedral geometry is not an exclusive feature of the A. fulgidus protein, and suggest distinct binding modes of the binding proteins from archaea and bacteria.

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Section: X-ray Absorption Spectroscopy Measurementsmentioning

confidence: 99%

“…The number of free parameters was always inspected to be less than the number of independent data points [25]. The reduced v 2 test was used to verify the significance of an additional ligand contribution [22][23][24].…”

Section: X-ray Absorption Spectroscopy Measurementsmentioning

confidence: 99%

Distorted octahedral coordination of tungstate in a subfamily of specific binding proteins

et al. 2009

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“…This example deals with cobalt containing nitrile hydratases, enzymes which catalyse the hydration of nitriles to amides. It is possible to model the active site of these enzymes by a square planar cobalt(III) complex with an N 2 S 2 di-N-carboxamidodithiolatotetradentate ligand (Heinrich et al, 2001). The properties of the complex are dramatically modified by the addition of axial ligands.…”

Section: Example: Study Of Cobalt(iii) Complexes Related To Nitrile Hmentioning

confidence: 99%

“…This implied new modifications in Chem3D, and FEFF input file generation via the PDB format of CRYSTALFF. The EXAFS fitting conditions are detailed elsewhere (Heinrich et al, 2001). As shown in Figs.…”

Section: Research Papersmentioning

confidence: 99%

“…Indeed, a complete XAS study of an inorganic compound family requires multiple-scattering calculations on many structures, only part of them being solved by crystallography. Among the three standard multiple-scattering EXAFS codes, EXCURVE (Binsted et al, 1991;Gurman et al, 1986), FEFF (Rehr et al, 1992) and GNXAS (Filipponi & DiCicco, 1995), only the first provides a molecular modelling interface. Although Ravel's ATOMS code (Ravel, 1999) provides a very convenient tool for the study of mineral compounds, it is less adapted to molecular structures.…”

Section: Introductionmentioning

confidence: 99%

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CRYSTALFF– from crystallography to EXAFS multiple-scattering calculations withFEFF

Provost¹,

Champloy²,

Michalowicz³

2001

J Synchrotron Radiat

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Structural Investigations of Tetra- and Octasubstituted (Phthalocyanine)ruthenium Complexes by EXAFS Spectroscopy

Weber

Ertel

Reinöhl

et al. 2000

Eur. J. Inorg. Chem.

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To obtain more structural information of (phthalocyaninato)ruthenium compounds, an EXAFS investigation was carried out on amorphous tBu4PcRu (1), tBu4PcRu(3‐Clpy)2 (2), PcRu(3‐Fpy)2 (3) and (C5H11O)8PcRu(3‐Clpy)2 (4). Structural models for the four compounds are deduced from the atomic distances determined around the metal centre. A dimeric structure was found for 1, while bisaxial arrangement of the ligands was shown for 2, 3 and 4, and the structural parameters were also determined.

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A rapid, exact, curved-wave theory for EXAFS calculations. II. The multiple-scattering contributions

Cited by 390 publications

References 13 publications

Distorted octahedral coordination of tungstate in a subfamily of specific binding proteins

Distorted octahedral coordination of tungstate in a subfamily of specific binding proteins

CRYSTALFF– from crystallography to EXAFS multiple-scattering calculations withFEFF

Structural Investigations of Tetra- and Octasubstituted (Phthalocyanine)ruthenium Complexes by EXAFS Spectroscopy

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