Rapid visualization of hydrogen positions in neutron protein crystallography structures

Blakeley, Matthew P.; Meilleur, Flora; Myles, Dean A A; Weiss, Kevin L.; Munshi, Parthapratim; Shang-Lin, Chung

doi:10.1107/S0907444911048402

Title: Rapid visualization of hydrogen positions in neutron protein crystallography structures

Journal Article · Sun Jan 01 00:00:00 EST 2012 · Acta Crystallographica Section D: Biological Crystallography

DOI:https://doi.org/10.1107/S0907444911048402· OSTI ID:1042841

Blakeley, Matthew P. ^[1];

^[2];

^[2]; Munshi, Parthapratim ^[2]; Shang-Lin, Chung ^[3]

Institut Laue-Langevin (ILL)
ORNL
Oak Ridge National Laboratory (ORNL)

Neutron crystallography is a powerful technique to visualize experimentally the position of light atoms, including hydrogen and its isotope deuterium. Over the last several years, structural biologists have shown an increasing interest for the technique as it uniquely complements X-ray crystallographic data by revealing the position of hydrogen/deuterium atoms in macromolecules. With this regained interest, access to macromolecule neutron crystallography beam lines is becoming a limiting step. In this report we show that rapid data collection could be a valuable alternative to long data collection time when appropriate. Comparison of perdeuterated Rubredoxin structures refined against neutron data sets collected over hours and up to five days shows that rapid neutron data collection in just 14 hours is sufficient to provide the position of 262 hydrogen positions atoms without ambiguity.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1042841

Journal Information:: Acta Crystallographica Section D: Biological Crystallography, Vol. 68, Issue 1

Country of Publication:: United States

Language:: English

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