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Title: Neutron crystallography for the study of hydrogen bonds in macromolecules

The hydrogen bond (H bond) is one of the most important interactions that form the foundation of secondary and tertiary protein structure. Beyond holding protein structures together, H bonds are also intimately involved in solvent coordination, ligand binding, and enzyme catalysis. The H bond by definition involves the light atom, H, and it is very difficult to study directly, especially with X-ray crystallographic techniques, due to the poor scattering power of H atoms. Neutron protein crystallography provides a powerful, complementary tool that can give unambiguous information to structural biologists on solvent organization and coordination, the electrostatics of ligand binding, the protonation states of amino acid side chains and catalytic water species. The method is complementary to X-ray crystallography and the dynamic data obtainable with NMR spectroscopy. Also, as it gives explicit H atom positions, it can be very valuable to computational chemistry where exact knowledge of protonation and solvent orientation can make a large difference in modeling. Finally, this article gives general information about neutron crystallography and shows specific examples of how the method has contributed to structural biology, structure-based drug design; and the understanding of fundamental questions of reaction mechanisms.
 [1] ; ORCiD logo [2] ;  [3]
  1. European Spallation Source (ESS), Lund (Sweden); Lund Univ. (Sweden). Dept. of Biochemistry and Structural Biology
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. European Spallation Source (ESS), Lund (Sweden); Lund Univ. (Sweden). Dept. of Biology
Publication Date:
Report Number(s):
Journal ID: ISSN 1420-3049
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Additional Journal Information:
Journal Volume: 22; Journal Issue: 4; Journal ID: ISSN 1420-3049
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC). Biological and Environmental Research (BER) (SC-23)
Country of Publication:
United States
59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Biological Science; neutron crystallography, protein structure
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