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Crystals 2018, 8(10), 388;

The Neutron Macromolecular Crystallography Instruments at Oak Ridge National Laboratory: Advances, Challenges, and Opportunities

Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
Department of Molecular and Structural Biochemistry, North Carolina State University, Raleigh, NC 27695, USA
Department of Structural Biology, St. Jude Children’s Research Hospital, Memphis, TN 38105, USA
Authors to whom correspondence should be addressed.
Received: 25 September 2018 / Revised: 3 October 2018 / Accepted: 5 October 2018 / Published: 11 October 2018
(This article belongs to the Special Issue Neutron Diffractometers for Single Crystals and Powders)
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The IMAGINE and MaNDi instruments, located at Oak Ridge National Laboratory High Flux Isotope Reactor and Spallation Neutron Source, respectively, are powerful tools for determining the positions of hydrogen atoms in biological macromolecules and their ligands, orienting water molecules, and for differentiating chemical states in macromolecular structures. The possibility to model hydrogen and deuterium atoms in neutron structures arises from the strong interaction of neutrons with the nuclei of these isotopes. Positions can be unambiguously assigned from diffraction studies at the 1.5–2.5 Å resolutions, which are typical for protein crystals. Neutrons have the additional benefit for structural biology of not inducing radiation damage to protein crystals, which can be critical in the study of metalloproteins. Here we review the specifications of the IMAGINE and MaNDi beamlines and illustrate their complementarity. IMAGINE is suitable for crystals with unit cell edges up to 150 Å using a quasi-Laue technique, whereas MaNDi provides neutron crystallography resources for large unit cell samples with unit cell edges up to 300 Å using the time of flight (TOF) Laue technique. The microbial culture and crystal growth facilities which support the IMAGINE and MaNDi user programs are also described. View Full-Text
Keywords: neutron; crystallography; macromolecules; Laue diffraction; hydrogen; proton; deuteration neutron; crystallography; macromolecules; Laue diffraction; hydrogen; proton; deuteration

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Meilleur, F.; Coates, L.; Cuneo, M.J.; Kovalevsky, A.; Myles, D.A.A. The Neutron Macromolecular Crystallography Instruments at Oak Ridge National Laboratory: Advances, Challenges, and Opportunities. Crystals 2018, 8, 388.

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