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Conceptual design of a macromolecular neutron diffractometer (MaNDi) for the SNS
Author(s) -
Schultz Arthur J.,
Thiyagarajan P.,
Hodges Jason P.,
Rehm Christine,
Myles Dean A. A.,
Langan Paul,
Mesecar Andrew D.
Publication year - 2005
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889805030256
Subject(s) - spallation neutron source , diffractometer , neutron , optics , wavelength , neutron source , resolution (logic) , rod , materials science , physics , computational physics , computer science , nuclear physics , scanning electron microscope , medicine , alternative medicine , pathology , artificial intelligence
This paper describes the design criteria, calculations and simulations for a high‐resolution macromolecular neutron diffractometer (MaNDi) for the Spallation Neutron Source (SNS). MaNDi is optimized to achieve 1.5 Å resolution from crystals of 0.1–1 mm 3 with lattice repeats in the range of 150 Å. It was determined that locating MaNDi on a decoupled hydrogen moderator beamline with a curved guide will provide data of higher resolution and higher signal‐to‐noise than a coupled hydrogen moderator at the SNS. In addition, for an instrument with an initial flight path of 24 m at the 60 Hz source and a wavelength bandwidth of Δ λ ≃ 2.7 Å, bandwidth selection disk choppers can shift the wavelength range higher or lower for different experiments. With a wavelength range of 1.5–4.2 Å and d min = 2.0 Å, simulations predict experiment duration times of 1–7 d, which is expected to revolutionize neutron macromolecular crystallography (NMC) for applications in the fields of structural biology, enzymology and computational chemistry.