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Metalloprotein active site structure determination: Synergy between X-ray absorption spectroscopy and X-ray crystallography
- Source :
- Journal of Inorganic Biochemistry. 115:127-137
- Publication Year :
- 2012
- Publisher :
- Elsevier BV, 2012.
-
Abstract
- Structures of metalloprotein active sites derived from X-ray crystallography frequently contain chemical anomalies such as unexpected atomic geometries or elongated bond-lengths. Such anomalies are expected from the known errors inherent in macromolecular crystallography (ca. 0.1–0.2 A) and from the lack of appropriate restraints for metal sites which are often without precedent in the small molecule structure literature. Here we review the potential of X-ray absorption spectroscopy to provide information and perspective which could aid in improving the accuracy of metalloprotein crystal structure solutions. We also review the potential problem areas in analysis of the extended X-ray absorption fine structure (EXAFS) and discuss the use of density functional theory as another possible source of geometrical restraints for crystal structure analysis of metalloprotein active sites.
- Subjects :
- chemistry.chemical_classification
X-ray absorption spectroscopy
Absorption spectroscopy
Extended X-ray absorption fine structure
Chemistry
Crystal structure
Crystallography, X-Ray
Biochemistry
Inorganic Chemistry
Crystallography
X-Ray Absorption Spectroscopy
Catalytic Domain
Metalloproteins
X-ray crystallography
Metalloprotein
Density functional theory
Databases, Protein
Absorption (electromagnetic radiation)
Subjects
Details
- ISSN :
- 01620134
- Volume :
- 115
- Database :
- OpenAIRE
- Journal :
- Journal of Inorganic Biochemistry
- Accession number :
- edsair.doi.dedup.....1962599d7436ee2f73ab1c8f564df7d4