Direct determination of the positions of the deuterium atoms of the bound water in -concanavalin A by neutron Laue crystallography.
The correct positions of the deuterium (D) atoms of many of the bound waters in the protein concanavalin A are revealed by neutron Laue diffraction. The approach includes cases where these water D atoms show enough mobility to render them invisible even to ultra-high resolution synchrotron-radiation X-ray crystallography. The positions of the bound water H atoms calculated on the basis of chemical and energetic considerations are often incorrect. The D-atom positions for the water molecules in the Mn-, Ca- and sugar-binding sites of concanavalin A are described in detail.
Habash
J
J
Section of Structural Chemistry, Department of Chemistry, University of Manchester, Manchester M13 9PL, England.
Raftery
J
J
Nuttall
R
R
Price
H J
HJ
Wilkinson
C
C
Kalb
A J
AJ
Helliwell
J R
JR
D001665:Binding Sites; D003196:Computer Graphics; D003208:Concanavalin A / Q000737:chemistry*; D003461:Crystallography / Q000379:methods; D017666:Deuterium Oxide / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009502:Neutrons; D011487:Protein Conformation; D012680:Sensitivity and Specificity
D003208:Concanavalin A; D017666:Deuterium Oxide