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Back-exchange of deuterium in neutron crystallography: characterization by IR spectroscopy

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Abstract

The application of IR spectroscopy to the characterization and quality control of samples used in neutron crystallography is described. While neutron crystallography is a growing field, the limited availability of neutron beamtime means that there may be a delay between crystallogenesis and data collection. Since essentially all neutron crystallographic work is carried out using D2O-based solvent buffers, a particular concern for these experiments is the possibility of H2O back-exchange across reservoir or capillary sealants. This may limit the quality of neutron scattering length density maps and of the associated analysis. Given the expense of central facility beamtime and the effort that goes into the production of suitably sized (usually perdeuterated) crystals, a systematic method of exploiting IR spectroscopy for the analysis of back-exchange phenomena in the reservoirs used for crystal growth is valuable. Examples are given in which the characterization of D2O/H2O back-exchange in transthyretin crystals is described.

Acceptance Date Mar 7, 2017
Publication Date Apr 1, 2017
Publicly Available Date Mar 28, 2024
Journal Journal of Applied Crystallography
Print ISSN 0021-8898
Publisher International Union of Crystallography
Pages 660 -664
DOI https://doi.org/10.1107/s1600576717003624
Keywords D2O/H2O back-exchange, IR spectroscopy, deuteration, neutron crystallography
Publisher URL https://doi.org/10.1107/s1600576717003624

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