IUCr journals

An investigation into structural changes due to deuteration

Acta Cryst. (2008). A64, 359–367 [doi:10.1107/S0108767308004807]

[Deuterated structure]Superimposed bis(3-amino-3-methyl-2-butanone oximato)nickel(II) chloride monohydrate (AM-BONC) structures. Deuterated structure shown in blue and hydrogenated in green.
There has been a growth in the experimental determination of the protonation states of proteins. In this study the effect of deuteration on structure was examined by data mining, which yielded 52 small-molecule crystal structures as deuterated and hydrogenated pairs. Differences between these small-molecule structures have been calculated and the results thus far follow the initial assumption. With time, it will become possible to analyse for any differences, at a significant level of precision, of a large cohort of ultra-high-resolution protein structures in H and D forms.

S.J. Fisher and J.R. Helliwell