Comparison of hydrogen determination with X-ray and neutron crystallography in a human aldose reductase-inhibitor complex.

European Biophysics Journal : EBJ
M P BlakeleyAlberto Podjarny

Abstract

Protonation states determination by neutron (2.2 A at room temperature) and X-ray (0.66 A at 100 K) crystallographic studies were compared for a medium size enzyme, human aldose reductase (MW=36 kDa), complexed with its NADP+ coenzyme and a selected inhibitor of therapeutic interest. The neutron resolution could be achieved only with the ab initio fully deuterated protein and the subsequent crystallization in D2O of the complex. We used the largest good-quality crystal (1.00x0.67x0.23 mm, i.e. volume of 0.15 mm3) that we were able to grow so far. Both studies enable the determination of protonation states, with a clear advantage for neutrons in the case of less-ordered atoms (B>5 A2). Hydrogen atoms are best determined by a complementary analysis of the Fourier maps obtained from both methods.

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Citations

Aug 10, 2006·European Biophysics Journal : EBJ·Flora MeilleurMatthew P Blakeley
Jan 13, 2009·Proceedings of the National Academy of Sciences of the United States of America·Marc-Michael BlumJulian C-H Chen
Apr 3, 2007·Acta Crystallographica. Section F, Structural Biology and Crystallization Communications·Takayoshi KinoshitaRyota Kuroki
May 6, 2008·Acta Crystallographica. Section F, Structural Biology and Crystallization Communications·Susana C M TeixeiraV Trevor Forsyth
Mar 4, 2009·Acta Crystallographica. Section F, Structural Biology and Crystallization Communications·Ricardo M F LealV Trevor Forsyth
Nov 20, 2009·Acta Crystallographica. Section F, Structural Biology and Crystallization Communications·Akshaya K MeherMichael Blaber
Nov 26, 2015·Archives of Biochemistry and Biophysics·William B O'DellFlora Meilleur
Jun 16, 2015·Analytical Biochemistry·Emily GoldenAlice Vrielink
Jul 29, 2008·Current Opinion in Structural Biology·Matthew P BlakeleyAlberto Podjarny
Jun 3, 2010·Acta Crystallographica. Section D, Biological Crystallography·Laure GabisonThierry Prangé
Dec 24, 2011·Acta Crystallographica. Section D, Biological Crystallography·Parthapratim MunshiFlora Meilleur
Apr 20, 2018·Emerging Topics in Life Sciences·Matthew P Blakeley, Alberto D Podjarny
Oct 17, 2020·The Journal of Biological Chemistry·Daniel W KnellerAndrey Kovalevsky
Jan 18, 2021·The Journal of Biological Chemistry·Daniel W KnellerAndrey Kovalevsky
Aug 21, 2021·Protein Expression and Purification·Swati AggarwalEsko Oksanen

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