6GTJ
| Neutron crystal structure for copper nitrite reductase from Achromobacter Cycloclastes at 1.8 A resolution | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase | Authors: | Antonyuk, S.V, Blakeley, M.P, Halsted, T.P, Eady, R.R, Hasnain, S.S. | Deposit date: | 2018-06-18 | Release date: | 2019-07-03 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.801 Å) | Cite: | Catalytically important damage-free structures of a copper nitrite reductase obtained by femtosecond X-ray laser and room-temperature neutron crystallography. Iucrj, 6, 2019
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4PVL
| X-ray structure of human transthyretin (TTR) at room temperature to 1.9A resolution | Descriptor: | Transthyretin | Authors: | Fisher, S.J, Blakeley, M.P, Haupt, M, Mason, S.A, Cooper, J.B, Mitchell, E.P, Forsyth, V.T. | Deposit date: | 2014-03-18 | Release date: | 2014-11-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.851 Å) | Cite: | Binding site asymmetry in human transthyretin: insights from a joint neutron and X-ray crystallographic analysis using perdeuterated protein IUCrJ, 1, 2014
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4PVN
| Neutron structure of human transthyretin (TTR) at room temperature to 2.3A resolution (monochromatic) | Descriptor: | Transthyretin | Authors: | Fisher, S.J, Blakeley, M.P, Haupt, M, Mason, S.A, Cooper, J.B, Mitchell, E.P, Forsyth, V.T. | Deposit date: | 2014-03-18 | Release date: | 2014-11-12 | Last modified: | 2024-03-20 | Method: | NEUTRON DIFFRACTION (2.3 Å), X-RAY DIFFRACTION | Cite: | Binding site asymmetry in human transthyretin: insights from a joint neutron and X-ray crystallographic analysis using perdeuterated protein IUCrJ, 1, 2014
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4QX5
| Neutron diffraction reveals hydrogen bonds critical for cGMP-selective activation: Insights for PKG agonist design | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, IODIDE ION, cGMP-dependent protein kinase 1 | Authors: | Huang, G.Y, Gerlits, O.O, Blakeley, M.P, Sankaran, B, Kovalevsky, A.Y, Kim, C. | Deposit date: | 2014-07-18 | Release date: | 2014-11-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.318 Å) | Cite: | Neutron Diffraction Reveals Hydrogen Bonds Critical for cGMP-Selective Activation: Insights for cGMP-Dependent Protein Kinase Agonist Design. Biochemistry, 53, 2014
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4PVM
| Neutron structure of human transthyretin (TTR) at room temperature to 2.0A resolution (Laue) | Descriptor: | Transthyretin | Authors: | Fisher, S.J, Blakeley, M.P, Haupt, M, Mason, S.A, Cooper, J.B, Mitchell, E.P, Forsyth, V.T. | Deposit date: | 2014-03-18 | Release date: | 2014-11-12 | Last modified: | 2024-03-20 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | Binding site asymmetry in human transthyretin: insights from a joint neutron and X-ray crystallographic analysis using perdeuterated protein IUCrJ, 1, 2014
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6FFT
| Neutron structure of human transthyretin (TTR) S52P mutant in complex with tafamidis at room temperature to 2A resolution (quasi-Laue) | Descriptor: | 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid, Transthyretin | Authors: | Yee, A.W, Moulin, M, Blakeley, M.P, Haertlein, M, Mitchell, E.P, Forsyth, V.T. | Deposit date: | 2018-01-09 | Release date: | 2019-01-02 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | A molecular mechanism for transthyretin amyloidogenesis. Nat Commun, 10, 2019
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5R42
| Crystal Structure of deuterated gamma-Chymotrypsin at pH 7.5, room temperature | Descriptor: | IODIDE ION, gamma-Chymotrypsin, peptide SWPW, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R49
| Crystal Structure of gamma-Chymotrypsin at pH 5.6, cryo temperature | Descriptor: | IODIDE ION, MALONATE ION, gamma-chymotrypsin, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R45
| Crystal Structure of gamma-Chymotrypsin at pH 7.5, cryo temperature | Descriptor: | Chymotrypsinogen A, IODIDE ION, MALONATE ION, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R4C
| Crystal Structure of gamma-Chymotrypsin at pH 9, room temperature | Descriptor: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R48
| Crystal Structure of gamma-Chymotrypsin at pH 5.6, room temperature | Descriptor: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R4A
| Crystal Structure of deuterated gamma-Chymotrypsin at pH 9, room temperature | Descriptor: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R44
| Crystal Structure of gamma-Chymotrypsin at pH 7.5, room temperature | Descriptor: | Chymotrypsinogen A, IODIDE ION, peptide SWPW, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R46
| Crystal Structure of deuterated gamma-Chymotrypsin at pH 5.6, room temperature | Descriptor: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R43
| Crystal Structure of deuterated gamma-Chymotrypsin at pH 7.5, cryo temperature | Descriptor: | Chymotrypsinogen A, IODIDE ION, MALONIC ACID, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R4B
| Crystal Structure of deuterated gamma-Chymotrypsin at pH 9, cryo temperature | Descriptor: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R4D
| Crystal Structure of gamma-Chymotrypsin at pH 9, cryo temperature | Descriptor: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R47
| Crystal Structure of deuterated gamma-Chymotrypsin at pH 5.6, cryo temperature | Descriptor: | IODIDE ION, MALONIC ACID, gamma-chymotrypsin, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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4CVJ
| Neutron Structure of Compound I intermediate of Cytochrome c Peroxidase - Deuterium exchanged 100 K | Descriptor: | CYTOCHROME C PEROXIDASE, MITOCHONDRIAL, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Casadei, C.M, Gumiero, A, Blakeley, M.P, Ostermann, A, Raven, E.L, Moody, P.C.E. | Deposit date: | 2014-03-27 | Release date: | 2014-07-16 | Last modified: | 2024-05-08 | Method: | NEUTRON DIFFRACTION (2.182 Å), X-RAY DIFFRACTION | Cite: | Neutron Cryo-Crystallography Captures the Protonation State of Ferryl Heme in a Peroxidase Science, 345, 2014
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4CVI
| Neutron Structure of Ferric Cytochrome c Peroxidase - Deuterium exchanged at room temperature | Descriptor: | CYTOCHROME C PEROXIDASE, MITOCHONDRIAL, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Casadei, C.M, Gumiero, A, Blakeley, M.P, Ostermann, A, Raven, E.L, Moody, P.C.E. | Deposit date: | 2014-03-27 | Release date: | 2014-07-16 | Last modified: | 2024-05-08 | Method: | NEUTRON DIFFRACTION (2.1 Å), X-RAY DIFFRACTION | Cite: | Neutron Cryo-Crystallography Captures the Protonation State of Ferryl Heme in a Peroxidase Science, 345, 2014
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8CC3
| Vibrio cholerae GbpA (LPMO domain) | Descriptor: | ACETATE ION, COPPER (II) ION, GlcNAc-binding protein A, ... | Authors: | Montserrat-Canals, M, Sorensen, H.V, Cordara, G, Krengel, U. | Deposit date: | 2023-01-26 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.128 Å) | Cite: | Perdeuterated GbpA Enables Neutron Scattering Experiments of a Lytic Polysaccharide Monooxygenase. Acs Omega, 8, 2023
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8CC5
| Vibrio cholerae GbpA (LPMO domain) | Descriptor: | ACETATE ION, COPPER (II) ION, GlcNAc-binding protein A, ... | Authors: | Montserrat-Canals, M, Sorensen, H.V, Cordara, G, Krengel, U. | Deposit date: | 2023-01-26 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Perdeuterated GbpA Enables Neutron Scattering Experiments of a Lytic Polysaccharide Monooxygenase. Acs Omega, 8, 2023
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7TFR
| Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 | Descriptor: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2022-01-07 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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7TEH
| Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2022-01-05 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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7TDU
| Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2022-01-03 | Release date: | 2022-03-02 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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