Journal
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY
Volume 59, Issue -, Pages 32-37Publisher
BLACKWELL MUNKSGAARD
DOI: 10.1107/S0907444902018000
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The proper assignment of metal ions in X-ray structures of proteins is not always easy, but in many cases this knowledge can be important, e.g. for an understanding of enzyme mechanism. In this publication, the bond-valence approach is assessed critically. A simplified version, the calcium bond-valence sum (CBVS), is proposed for the convenient analysis of the geometric environment of potential sites with a view to metal-ion assignment. The bond-valence approach is found to be more reliable for structures determined from high-resolution data (1.5 Angstrom or better).
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