An investigation into structural changes due to deuteration

S. J. Fisher, J. R. Helliwell

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    Perdeuteration of proteins is becoming more commonplace and the assumption is in general that deuteration does not affect protein structure. In this work, the effect of deuteration on structure is examined by data mining, largely of the Cambridge Structural Database but also of the Inorganic Crystal Structure Database, for deuterated and hydrogenated pairs of small-molecule structures analysed by neutron and X-ray crystallography. Differences between these small-molecule structures have been calculated and the results thus far follow the initial assumption. However, functional changes are known, e.g. D2O is toxic to living systems but H2O is not, kinetics change, small pH to pD changes occur, proteins stiffen in D2O and ferroelectrics alter their properties. © 2008 International Union of Crystallography - all rights reserved.
    Original languageEnglish
    Pages (from-to)359-367
    Number of pages8
    JournalActa Crystallographica Section A: Foundations of Crystallography
    Issue number3
    Publication statusPublished - 18 Apr 2008


    • Deuterated structures
    • Neutron protein crystallography
    • Structure mining


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