Macromolecular Neutron Diffractometer at SNS

Publications from Research Conducted at MaNDi

The following 35 publications were retrieved from PuSH (Publications of SNS and HFIR)

2019 1 Publications

Caldararu O., Oksanen E., Ryde U., Hedegard E.D., "Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase", Chemical Science, (2019).

2018 13 Publications

Azadmanesh J., Borgstahl G.E., "A Review of the Catalytic Mechanism of Human Manganese Superoxide Dismutase", Antioxidants, 7, 2, 25 (2018).
Azadmanesh J., Lutz W.E., Weiss K., Coates L., Borgstahl G.E., "Redox manipulation of the manganese metal in human manganese superoxide dismutase for neutron diffraction", Acta Crystallographica Section F, 74, 10, 677-687 (2018).
Coates L., Cao H.B., Chakoumakos B.C., Frontzek M., Hoffmann C., Kovalevsky A., Liu Y., Meilleur F., dos Santos A.M., Myles D.A., Wang X.P., Ye F., "A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory", Review of Scientific Instruments, 89, 9, 092802 (2018).
Harp J., Coates L., Sullivan B., Egli M., "Cryo-neutron crystallographic data collection and preliminary refinement of left-handed Z-DNA d(CGCGCG)", Acta Crystallographica Section F, 74, 9, 603-609 (2018).
Hussein R., Ibrahim M., Chatterjee R., Coates L., Muh F., Yachandra V.K., Yano J., Kern J., Dobbek H., Zouni A., "Optimizing Crystal Size of Photosystem II by Macroseeding: Towards Neutron Protein Crystallography", Crystal Growth and Design, 18, 1, 85–94 (2018).
Kovalevsky A., Aggarwal M., Velazquez H., Cuneo M.J., Blakeley M.P., Weiss K., Smith J.C., Fisher S.Z., McKenna R., ""To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation", Structure, 26, 3, 383–390 (2018).
Kumar P., Serpersu E.H., Cuneo M.J., "A low-barrier hydrogen bond mediates antibiotic resistance in a noncanonical catalytic triad", Science Advances, 4, 4, eaas8667 (2018).
Kwon H., Langan P.S., Coates L., Raven E.L., Moody P.C., "The rise of neutron cryo-crystallography", Acta Crystallographica Section D, 74, 8, 792-799 (2018).
Langan P.S., Vandavasi V., Cooper S.J., Weiss K., Ginell S.L., Parks J.M., Coates L., "Substrate Binding Induces Conformational Changes in a Class A β-lactamase That Prime It for Catalysis", ACS Catalysis, 8, 2428–2437 (2018).
Manzoni F., Wallerstein J., Schrader T.E., Ostermann A., Coates L., Akke M., Blakeley M.P., Oksanen E., Logan D.T., "Elucidation of hydrogen bonding patterns in ligand-free, lactose- and glycerol-bound galectin-3C by neutron crystallography to guide drug design", Journal of Medicinal Chemistry, 61, 10, 4412-4420 (2018).
Meilleur F., Coates L., Cuneo M.J., Kovalevsky A., Myles D.A., "The Neutron Macromolecular Crystallography Instruments at Oak Ridge National Laboratory: Advances, Challenges, and Opportunities", Crystals, 8, 10, 388 (2018).
Sullivan B., Archibald R., Dobbek H., Bommer M., McFeeters R.L., Coates L., Wang X.P., Gallmeier F.X., Carpenter J.M., Lynch V.E., Langan P., Langan P.S., "Improving the accuracy and resolution of neutron crystallographic data by three-dimensional profile fitting of Bragg peaks in reciprocal space", Acta Crystallographica Section D, D74, 10, 946-1038 (2018).
Wang C.L., Paranthaman M.P., Riedel R.A., Hodges J.P., Karlic J.J., Veatch R.A., Li L., Bridges C.A., "Bright Eu2+-activated polycrystalline ceramic neutron scintillators", Nuclear Instruments and Methods in Physics Research Section A, 883, 1-8 (2018).

2017 8 Publications

Azadmanesh J., Trickel S.R., Weiss K., Coates L., Borgstahl G.E., "Preliminary neutron diffraction analysis of challenging human manganese superoxide dismutase crystals", Acta Crystallographica Section F, 73, 4, 235-240 (2017).
Bacik J.P., Mekasha S., Forsberg Z., Kovalevsky A., Vaaje-Kolstad G., Eijsink V.G., Nix J.C., Coates L., Cuneo M.J., Unkefer C.J., Chen J.C., "Neutron and atomic resolution X-ray structures of a lytic polysac-charide monooxygenase reveal copper-mediated dioxygen binding and evidence for N-terminal deprotonation", Biochemistry, 56, 20, 2529–2532 (2017).
Bommer M., Coates L., Dau H., Zouni A., Dobbek H., "Protein crystallization and initial neutron diffraction studies of the photosystem II subunit PsbO", Acta Crystallographica Section F, 73, 9, 525-531 (2017).
Coates L., Robertson L., "Ewald: an extended wide-angle Laue diffractometer for the second target station of the Spallation Neutron Source", Journal of Applied Crystallography, 50, 4, 1174-1178 (2017).
Fisher Z., Jackson A.J., Kovalevsky A., Oksanen E., Wacklin H., "Chapter 1 - Biological Structures", Vol 49, 1-75 Experimental Methods in the Physical Sciences Elsevier (2017).
Li L., Shukla S., Meilleur F., Standaert R.F., Pierce J., Myles D.A., Cuneo M.J., "Neutron crystallographic studies of T4 lysozyme at cryogenic temperature", Protein Science, 26, 10, 2098–2104 (2017).
Schaffner I., Mlynek G., Flego N., Puehringer D., Libiseller-Egger J., Coates L., Hofbauer S., Bellei M., Furtmuller P.G., Battistuzzi G., Smulevich G., Djinovic-Carugo K., Obinger C., "Molecular mechanism of enzymatic chlorite detoxification: insights from structural and kinetic studies", ACS Catalysis, 7, 11, 7962-7976 (2017).
Vandavasi V., Langan P.S., Weiss K., Parks J.M., Cooper J.B., Ginell S.L., Coates L., "Active Site Protonation States in an Acyl-enzyme Intermediate of a Class A β-lactamase with a Monobactam Substrate", Antimicrobial Agents and Chemotherapy (AAC), 21, 1, e01636-16 (2017).

2016 6 Publications

Langan P.S., Close D.W., Coates L., Rocha R.C., Ghosh K., Kiss C., Waldo G., Freyer J., Kovalevsky A., Bradbury A.R., "Evolution and characterization of a new reversibly photoswitching chromogenic protein, Dathail", Journal of Molecular Biology, 428, 9, 1776-1789 (2016).
Manzoni F., Saraboji K., Sprenger J., Kumar R., Noresson A.L., Nilsson U.J., Leffler H., Fisher S.Z., Schrader T.E., Ostermann A., Coates L., Blakeley M.P., Oksanen E., Logan D.T., "Perdeuteration, crystallization, data collection and comparison of five neutron diffraction data sets of complexes of human galectin-3C", Acta Crystallographica Section D, D72, 1194-1202 (2016).
McFeeters H., Vandavasi V., Weiss K., Coates L., McFeeters R.L., "Neutron diffraction analysis of Pseudomonas aeruginosa peptidyl-tRNA hydrolase 1", Acta Crystallographica Section F, 72, Part 3, 220-223 (2016).
O'Dell W.B., Bodenheimer A.M., Meilleur F., "Neutron Protein Crystallography: A Complementary Tool for Locating Hydrogens in Proteins", Archives of Biochemistry and Biophysics, 602, 48-60 (2016).
Vandavasi V., Weiss K., Cooper J.B., Erskine P., Tomanicek S.J., Ostermann A., Schrader T.E., Ginell S.L., Coates L., "Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A β-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography", Journal of Medicinal Chemistry, 59, 1, 474–479 (2016).
Wang C.L., Riedel R.A., "Improved neutron-gamma discrimination for a 6Li-glass neutron detector using digital signal analysis methods", Review of Scientific Instruments, 87, 01, 013301 (2016).

2015 4 Publications

Bacik J.P., Mekasha S., Forsberg Z., Kovalevsky A., Nix J.C., Cuneo M.J., Coates L., Vaaje-Kolstad G., Chen J.C., Eijsink V.G., Unkefer C.J., "Neutron and high-resolution room temperature X-ray diffraction studies of a lytic polysaccharide monooxygenase", Acta Crystallographica Section F, 71, 1448-1452 (2015).
Coates L., Cuneo M.J., Frost M., He J., Weiss K., Tomanicek S.J., McFeeters H., Vandavasi V., Langan P., Iverson E.B., "The Macromolecular Neutron Diffractometer MaNDi at the Spallation Neutron Source", Journal of Applied Crystallography, 48, 4, 1302-1306 (2015).
Wan Q., Parks J.M., Hanson B.L., Fisher S.Z., Ostermann A., Schrader T.E., Graham D.E., Coates L., Langan P., Kovalevsky A., "Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography", Proceedings of the National Academy of Sciences of the United States of America, 112, 40, 12384–12389 (2015).

2014 2 Publications

Coates L., Tomanicek S.J., Schrader T.E., Weiss K., Ng J.D., Juttner P., Ostermann A., "Cryogenic neutron protein crystallography: routine methods and potential benefits", Journal of Applied Crystallography, 47, 4, 1431-1434 (2014).
Golden E.A., Vrielink A., "Looking for Hydrogen Atoms: Neutron Crystallography Provides Novel Insights Into Protein Structure and Function", Australian Journal of Chemistry, 67, 12, 1751-1762 (2014).

2010 1 Publications

Coates L., Stoica A.D., Hoffmann C., Richards J.D., Cooper R.G., "The Macromolecular Neutron Diffractometer (MaNDi) at the Spallation Neutron Source: enhanced optics design, high-resolution neutron detectors and simulated diffraction", Journal of Applied Crystallography, 43, 570-577 (2010).