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Title: IMAGINE: first neutron protein structure and new capabilities for neutron macromolecular crystallography

Abstract

The first high-resolution neutron protein structure of perdeuterated rubredoxin from Pyrococcus furiosus ( PfRd) determined using the new IMAGINE macromolecular neutron crystallography instrument at the Oak Ridge National Laboratory is reported. Neutron diffraction data extending to 1.65 Å resolution were collected from a relatively small 0.7 mm 3 PfRd crystal using 2.5 d (60 h) of beam time. The refined structure contains 371 out of 391, or 95%, of the D atoms of the protein and 58 solvent molecules. The IMAGINE instrument is designed to provide neutron data at or near atomic resolution (1.5 Å) from crystals with volume <1.0 mm 3 and with unit-cell edges <100 Å. Beamline features include novel elliptical focusing mirrors that deliver neutrons into a 2.0 × 3.2 mm focal spot at the sample position with full-width vertical and horizontal divergences of 0.5 and 0.6°, respectively. Variable short- and long-wavelength cutoff optics provide automated exchange between multiple-wavelength configurations (λ min= 2.0, 2.8, 3.3 Å to λ max= 3.0, 4.0, 4.5, ~20 Å). These optics produce a more than 20-fold increase in the flux density at the sample and should help to enable more routine collection of high-resolution data from submillimetre-cubed crystals. Notably, the crystal usedmore » to collect these Pf Rd data was 5–10 times smaller than those previously reported.« less

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1133535
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Acta Crystallographica. Section D: Biological Crystallography
Additional Journal Information:
Journal Volume: 69; Journal Issue: 10; Journal ID: ISSN 0907-4449
Publisher:
International Union of Crystallography
Country of Publication:
United States
Language:
English

Citation Formats

Meilleur, Flora, Munshi, Parthapratim, Robertson, Lee, Stoica, Alexandru D., Crow, Lowell, Kovalevsky, Andrey, Koritsanszky, Tibor, Chakoumakos, Bryan C., Blessing, Robert, and Myles, Dean A. A. IMAGINE: first neutron protein structure and new capabilities for neutron macromolecular crystallography. United States: N. p., 2013. Web. doi:10.1107/S0907444913019604.
Meilleur, Flora, Munshi, Parthapratim, Robertson, Lee, Stoica, Alexandru D., Crow, Lowell, Kovalevsky, Andrey, Koritsanszky, Tibor, Chakoumakos, Bryan C., Blessing, Robert, & Myles, Dean A. A. IMAGINE: first neutron protein structure and new capabilities for neutron macromolecular crystallography. United States. doi:10.1107/S0907444913019604.
Meilleur, Flora, Munshi, Parthapratim, Robertson, Lee, Stoica, Alexandru D., Crow, Lowell, Kovalevsky, Andrey, Koritsanszky, Tibor, Chakoumakos, Bryan C., Blessing, Robert, and Myles, Dean A. A. Fri . "IMAGINE: first neutron protein structure and new capabilities for neutron macromolecular crystallography". United States. doi:10.1107/S0907444913019604.
@article{osti_1133535,
title = {IMAGINE: first neutron protein structure and new capabilities for neutron macromolecular crystallography},
author = {Meilleur, Flora and Munshi, Parthapratim and Robertson, Lee and Stoica, Alexandru D. and Crow, Lowell and Kovalevsky, Andrey and Koritsanszky, Tibor and Chakoumakos, Bryan C. and Blessing, Robert and Myles, Dean A. A.},
abstractNote = {The first high-resolution neutron protein structure of perdeuterated rubredoxin from Pyrococcus furiosus (PfRd) determined using the new IMAGINE macromolecular neutron crystallography instrument at the Oak Ridge National Laboratory is reported. Neutron diffraction data extending to 1.65 Å resolution were collected from a relatively small 0.7 mm3 PfRd crystal using 2.5 d (60 h) of beam time. The refined structure contains 371 out of 391, or 95%, of the D atoms of the protein and 58 solvent molecules. The IMAGINE instrument is designed to provide neutron data at or near atomic resolution (1.5 Å) from crystals with volume <1.0 mm3 and with unit-cell edges <100 Å. Beamline features include novel elliptical focusing mirrors that deliver neutrons into a 2.0 × 3.2 mm focal spot at the sample position with full-width vertical and horizontal divergences of 0.5 and 0.6°, respectively. Variable short- and long-wavelength cutoff optics provide automated exchange between multiple-wavelength configurations (λmin= 2.0, 2.8, 3.3 Å to λmax= 3.0, 4.0, 4.5, ~20 Å). These optics produce a more than 20-fold increase in the flux density at the sample and should help to enable more routine collection of high-resolution data from submillimetre-cubed crystals. Notably, the crystal used to collect these Pf Rd data was 5–10 times smaller than those previously reported.},
doi = {10.1107/S0907444913019604},
journal = {Acta Crystallographica. Section D: Biological Crystallography},
issn = {0907-4449},
number = 10,
volume = 69,
place = {United States},
year = {2013},
month = {9}
}

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