DOI: 10.1073/pnas.97.7.3171. Accurate protein crystallography at ultra-high resolution: Valence electron distribution in crambin

Accurate protein crystallography at ultra-high resolution: Valence electron distribution in crambin

10.1073/pnas.97.7.3171

Crossref journal-article

Proceedings of the National Academy of Sciences

Proceedings of the National Academy of Sciences (341)

Abstract

The charge density distribution of a protein has been refined experimentally. Diffraction data for a crambin crystal were measured to ultra-high resolution (0.54 Å) at low temperature by using short-wavelength synchrotron radiation. The crystal structure was refined with a model for charged, nonspherical, multipolar atoms to accurately describe the molecular electron density distribution. The refined parameters agree within 25% with our transferable electron density library derived from accurate single crystal diffraction analyses of several amino acids and small peptides. The resulting electron density maps of redistributed valence electrons (deformation maps) compare quantitatively well with a high-level quantum mechanical calculation performed on a monopeptide. This study provides validation for experimentally derived parameters and a window into charge density analysis of biological macromolecules.

Bibliography

Jelsch, C., Teeter, M. M., Lamzin, V., Pichon-Pesme, V., Blessing, R. H., & Lecomte, C. (2000). Accurate protein crystallography at ultra-high resolution: Valence electron distribution in crambin. Proceedings of the National Academy of Sciences, 97(7), 3171â3176.

Authors 6

Christian Jelsch (first)
Martha M. Teeter (additional)
Victor Lamzin (additional)
Virginie Pichon-Pesme (additional)
Robert H. Blessing (additional)
Claude Lecomte (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 10:41 a.m.)
Deposited	1 year, 7 months ago (Jan. 4, 2024, 12:06 a.m.)
Indexed	1 month, 3 weeks ago (July 2, 2025, 2:11 p.m.)
Issued	25 years, 4 months ago (March 28, 2000)
Published	25 years, 4 months ago (March 28, 2000)
Published Online	25 years, 4 months ago (March 28, 2000)
Published Print	25 years, 4 months ago (March 28, 2000)

Funders 0

None

BibTeX

@article{Jelsch_2000, title={Accurate protein crystallography at ultra-high resolution: Valence electron distribution in crambin}, volume={97}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.97.7.3171}, DOI={10.1073/pnas.97.7.3171}, number={7}, journal={Proceedings of the National Academy of Sciences}, publisher={Proceedings of the National Academy of Sciences}, author={Jelsch, Christian and Teeter, Martha M. and Lamzin, Victor and Pichon-Pesme, Virginie and Blessing, Robert H. and Lecomte, Claude}, year={2000}, month=mar, pages={3171–3176} }

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