1XQN
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![BU of 1xqn by Molmil](/molmil-images/mine/1xqn) | The 15k neutron structure of saccharide-free concanavalin A | Descriptor: | CALCIUM ION, Concanavalin A, MANGANESE (II) ION | Authors: | Blakeley, M.P, Kalb-Gilboa, A.J, Helliwell, J.R, Myles, D.A.A. | Deposit date: | 2004-10-13 | Release date: | 2004-11-02 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (2.5 Å) | Cite: | The 15-K neutron structure of saccharide-free concanavalin A Proc.Natl.Acad.Sci.Usa, 101, 2004
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5AKR
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![BU of 5akr by Molmil](/molmil-images/mine/5akr) | ATOMIC RESOLUTION STRUCTURE OF NITRITE BOUND STATE OF THE ACHROMOBACTER CYCLOCLASTES CU NITRITE REDUCTASE AT 0.87 A RESOLUTION | Descriptor: | ACETATE ION, COPPER (II) ION, COPPER-CONTAINING NITRITE REDUCTASE, ... | Authors: | Blakeley, M.P, Hasnain, S.S, Antonyuk, S.V. | Deposit date: | 2015-03-05 | Release date: | 2015-07-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (0.87 Å) | Cite: | Sub-Atomic Resolution X-Ray Crystallography and Neutron Crystallography: Promise, Challenges and Potential. Iucrj, 2, 2015
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2QXW
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![BU of 2qxw by Molmil](/molmil-images/mine/2qxw) | Perdeuterated alr2 in complex with idd594 | Descriptor: | Aldose reductase, CITRIC ACID, IDD594, ... | Authors: | Blakeley, M.P, Ruiz, F, Cachau, R, Hazemann, I, Meilleur, F, Mitschler, A, Ginell, S, Afonine, P, Ventura, O, Cousido-Siah, A, Joachimiak, A, Myles, D, Podjarny, A. | Deposit date: | 2007-08-13 | Release date: | 2008-01-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (0.8 Å) | Cite: | Quantum model of catalysis based on a mobile proton revealed by subatomic x-ray and neutron diffraction studies of h-aldose reductase. Proc.Natl.Acad.Sci.Usa, 105, 2008
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2R24
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![BU of 2r24 by Molmil](/molmil-images/mine/2r24) | Human Aldose Reductase structure | Descriptor: | Aldose reductase, IDD594, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Blakeley, M.P, Ruiz, F, Cachau, R, Hazemann, I, Meilleur, F, Mitschler, A, Ginell, S, Afonine, P, Ventura, O.N, Cousido-Siah, A, Haertlein, M, Joachimiak, A, Myles, D, Podjarny, A. | Deposit date: | 2007-08-24 | Release date: | 2008-12-23 | Last modified: | 2024-02-21 | Method: | NEUTRON DIFFRACTION (1.752 Å), X-RAY DIFFRACTION | Cite: | Quantum model of catalysis based on mobile proton revealed by subatomic X-Ray and neutron diffraction studies of h-Aldose Reductase Proc.Natl.Acad.Sci.USA, 105, 2008
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3R98
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![BU of 3r98 by Molmil](/molmil-images/mine/3r98) | Joint Neutron and X-ray structure of Cytochrome c peroxidase | Descriptor: | Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Blakeley, M.P, Fisher, S.J, Gumiero, A, Moody, P.C.E, Raven, E.L. | Deposit date: | 2011-03-25 | Release date: | 2012-04-04 | Last modified: | 2024-03-20 | Method: | NEUTRON DIFFRACTION (2.4 Å), X-RAY DIFFRACTION | Cite: | Hydrogen bonds in heme peroxidases: a combined X-ray and neutron study of cytochrome c peroxidase To be Published
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3R99
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![BU of 3r99 by Molmil](/molmil-images/mine/3r99) | Joint Neutron and X-ray structure of Cytochrome c peroxidase | Descriptor: | Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Blakeley, M.P, Fisher, S.J, Gumiero, A, Moody, P.C.E, Raven, E.L. | Deposit date: | 2011-03-25 | Release date: | 2012-04-04 | Last modified: | 2024-03-20 | Method: | NEUTRON DIFFRACTION (2.4 Å), X-RAY DIFFRACTION | Cite: | Hydrogen bonds in heme peroxidases: a combined X-ray and neutron study of cytochrome c peroxidase To be Published
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6XV4
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![BU of 6xv4 by Molmil](/molmil-images/mine/6xv4) | Neutron structure of ferric ascorbate peroxidase-ascorbate complex | Descriptor: | ASCORBIC ACID, Ascorbate peroxidase, POTASSIUM ION, ... | Authors: | Kwon, H, Basran, J, Devos, J.M, Schrader, T.E, Ostermann, A, Blakeley, M.P, Raven, E.L, Moody, P.C.E. | Deposit date: | 2020-01-21 | Release date: | 2020-03-18 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | Cite: | Visualizing the protons in a metalloenzyme electron proton transfer pathway. Proc.Natl.Acad.Sci.USA, 117, 2020
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4PVM
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![BU of 4pvm by Molmil](/molmil-images/mine/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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4YTA
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![BU of 4yta by Molmil](/molmil-images/mine/4yta) | BOND LENGTH ANALYSIS OF ASP, GLU AND HIS RESIDUES IN TRYPSIN AT 1.2A RESOLUTION | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Fisher, S.J, Helliwell, J.R, Blakeley, M.P, Cianci, M, McSweeny, S. | Deposit date: | 2015-03-17 | Release date: | 2015-05-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Protonation-state determination in proteins using high-resolution X-ray crystallography: effects of resolution and completeness. Acta Crystallogr. D Biol. Crystallogr., 68, 2012
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7A0L
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![BU of 7a0l by Molmil](/molmil-images/mine/7a0l) | Joint neutron/X-ray room temperature structure of perdeuterated Aspergillus flavus urate oxidase in complex with the 8-azaxanthine inhibitor and catalytic water bound in the peroxo hole | Descriptor: | 8-AZAXANTHINE, SODIUM ION, Uricase | Authors: | McGregor, L, Bui, S, Blakeley, M.P, Steiner, R.A. | Deposit date: | 2020-08-09 | Release date: | 2020-12-09 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.33 Å), X-RAY DIFFRACTION | Cite: | Joint neutron/X-ray crystal structure of a mechanistically relevant complex of perdeuterated urate oxidase and simulations provide insight into the hydration step of catalysis. Iucrj, 8, 2021
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2YZ4
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![BU of 2yz4 by Molmil](/molmil-images/mine/2yz4) | The neutron structure of concanavalin A at 2.2 Angstroms | Descriptor: | CALCIUM ION, Concanavalin A, MANGANESE (II) ION | Authors: | Ahmed, H.U, Blakeley, M.P, Cianci, M, Hubbard, J.A, Helliwell, J.R. | Deposit date: | 2007-05-02 | Release date: | 2008-02-05 | Last modified: | 2023-10-25 | Method: | NEUTRON DIFFRACTION (2.2 Å) | Cite: | The determination of protonation states in proteins. Acta Crystallogr.,Sect.D, 63, 2007
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5JPR
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![BU of 5jpr by Molmil](/molmil-images/mine/5jpr) | Neutron Structure of Compound II of Ascorbate Peroxidase | Descriptor: | Ascorbate peroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Kwon, H, Blakeley, M.P, Raven, E.L, Moody, P.C.E. | Deposit date: | 2016-05-04 | Release date: | 2016-12-21 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.806 Å), X-RAY DIFFRACTION | Cite: | Direct visualization of a Fe(IV)-OH intermediate in a heme enzyme. Nat Commun, 7, 2016
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5CE4
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![BU of 5ce4 by Molmil](/molmil-images/mine/5ce4) | High Resolution X-Ray and Neutron diffraction structure of H-FABP | Descriptor: | Fatty acid-binding protein, heart, OLEIC ACID | Authors: | Podjarny, A.D, Howard, E.I, Blakeley, M.P, Guillot, B. | Deposit date: | 2015-07-06 | Release date: | 2016-03-09 | Last modified: | 2024-05-08 | Method: | NEUTRON DIFFRACTION (0.98 Å), X-RAY DIFFRACTION | Cite: | High-resolution neutron and X-ray diffraction room-temperature studies of an H-FABP-oleic acid complex: study of the internal water cluster and ligand binding by a transferred multipolar electron-density distribution. Iucrj, 3, 2016
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5NFE
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![BU of 5nfe by Molmil](/molmil-images/mine/5nfe) | Neutron structure of human transthyretin (TTR) T119M mutant at room temperature to 1.85A resolution | Descriptor: | Transthyretin | Authors: | Yee, A.W, Moulin, M, Blakeley, M.P, Ostermann, A, Cooper, J.B, Haertlein, M, Mitchell, E.P, Forsyth, V.T. | Deposit date: | 2017-03-14 | Release date: | 2019-01-02 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.853 Å), X-RAY DIFFRACTION | Cite: | A molecular mechanism for transthyretin amyloidogenesis. Nat Commun, 10, 2019
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5NFW
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![BU of 5nfw by Molmil](/molmil-images/mine/5nfw) | Neutron structure of human transthyretin (TTR) S52P mutant at room temperature to 1.8A resolution (quasi-Laue) | Descriptor: | Transthyretin | Authors: | Yee, A.W, Moulin, M, Blakeley, M.P, Cooper, J.B, Haertlein, M, Mitchell, E.P, Forsyth, V.T. | Deposit date: | 2017-03-16 | Release date: | 2019-01-02 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | Cite: | A molecular mechanism for transthyretin amyloidogenesis. Nat Commun, 10, 2019
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8EYP
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![BU of 8eyp by Molmil](/molmil-images/mine/8eyp) | Joint X-ray/neutron structure of Salmonella typhimurium tryptophan synthase internal aldimine from microgravity-grown crystal | Descriptor: | SODIUM ION, Tryptophan synthase alpha chain, Tryptophan synthase beta chain | Authors: | Drago, V.N, Kovalevsky, A, Blakeley, M.P, Forsyth, V.T, Mueser, T.C. | Deposit date: | 2022-10-28 | Release date: | 2024-02-14 | Last modified: | 2024-05-08 | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | Cite: | Neutron diffraction from a microgravity-grown crystal reveals the active site hydrogens of the internal aldimine form of tryptophan synthase. Cell Rep Phys Sci, 5, 2024
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7O60
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![BU of 7o60 by Molmil](/molmil-images/mine/7o60) | Crystal structure of human myelin protein P2 at room temperature from joint X-ray and neutron refinement. | Descriptor: | CITRIC ACID, Myelin P2 protein, PALMITIC ACID | Authors: | Laulumaa, S, Blakeley, M.P, Kursula, P. | Deposit date: | 2021-04-09 | Release date: | 2021-09-01 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | Human myelin protein P2: from crystallography to time-lapse membrane imaging and neuropathy-associated variants. Febs J., 288, 2021
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3Q3L
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![BU of 3q3l by Molmil](/molmil-images/mine/3q3l) | The neutron crystallographic structure of inorganic pyrophosphatase from Thermococcus thioreducens | Descriptor: | CALCIUM ION, Tt-IPPase | Authors: | Hughes, R.C, Coates, L, Blakeley, M.P, Tomanicek, S.J, Meehan, E.J, Garcia-Ruiz, J.M, Ng, J.D. | Deposit date: | 2010-12-22 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | NEUTRON DIFFRACTION (2.5 Å) | Cite: | Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction. Acta Crystallogr.,Sect.F, 68, 2012
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3QF6
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![BU of 3qf6 by Molmil](/molmil-images/mine/3qf6) | Neutron structure of type-III Antifreeze Protein allows the reconstruction of AFP-ice interface | Descriptor: | Type-3 ice-structuring protein HPLC 12 | Authors: | Howard, E.I, Blakeley, M.P, Haertlein, M, Petit-Haertlein, I, Mitschler, A, Fisher, S.J, Cousido-Siah, A, Salvay, A.G, Popov, A, Muller-Dieckmann, C, Petrova, T, Podjarny, A. | Deposit date: | 2011-01-21 | Release date: | 2011-06-22 | Last modified: | 2024-03-20 | Method: | NEUTRON DIFFRACTION (1.85 Å) | Cite: | Neutron structure of type-III antifreeze protein allows the reconstruction of AFP-ice interface. J.Mol.Recognit., 24, 2011
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6TAE
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![BU of 6tae by Molmil](/molmil-images/mine/6tae) | Neutron structure of ferric ascorbate peroxidase | Descriptor: | Ascorbate peroxidase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Kwon, H, Basran, J, Devos, J.M, Schrader, T.E, Ostermann, A, Blakeley, M.P, Raven, E.L, Moody, P.C.E. | Deposit date: | 2019-10-29 | Release date: | 2020-03-18 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | Cite: | Visualizing the protons in a metalloenzyme electron proton transfer pathway. Proc.Natl.Acad.Sci.USA, 117, 2020
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4AR5
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![BU of 4ar5 by Molmil](/molmil-images/mine/4ar5) | X-ray crystallographic structure of the oxidised form perdeuterated Pyrococcus furiosus rubredoxin in D2O at 295K (in quartz capillary) to 1.00 Angstrom resolution. | Descriptor: | FE (III) ION, RUBREDOXIN | Authors: | Cuypers, M.G, Mason, S.A, Blakeley, M.P, Mitchell, E.P, Haertlein, M, Forsyth, V.T. | Deposit date: | 2012-04-20 | Release date: | 2012-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Near-Atomic Resolution Neutron Crystallography on Perdeuterated Pyrococcus Furiosus Rubredoxin: Implication of Hydronium Ions and Protonation Equilibria and Hydronium Ions in Redox Changes Angew.Chem.Int.Ed.Engl., 52, 2013
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4AR6
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![BU of 4ar6 by Molmil](/molmil-images/mine/4ar6) | X-ray crystallographic structure of the reduced form perdeuterated Pyrococcus furiosus rubredoxin at 295 K (in quartz capillary) to 0.92 Angstroms resolution. | Descriptor: | FE (III) ION, RUBREDOXIN | Authors: | Cuypers, M.G, Mason, S.A, Blakeley, M.P, Mitchell, E.P, Haertlein, M, Forsyth, V.T. | Deposit date: | 2012-04-20 | Release date: | 2012-12-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (0.92 Å) | Cite: | Near-Atomic Resolution Neutron Crystallography on Perdeuterated Pyrococcus Furiosus Rubredoxin: Implication of Hydronium Ions and Protonation Equilibria and Hydronium Ions in Redox Changes Angew.Chem.Int.Ed.Engl., 52, 2013
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4AR4
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![BU of 4ar4 by Molmil](/molmil-images/mine/4ar4) | Neutron crystallographic structure of the reduced form perdeuterated Pyrococcus furiosus rubredoxin to 1.38 Angstrom resolution. | Descriptor: | FE (III) ION, Rubredoxin, deuterium(1+), ... | Authors: | Cuypers, M.G, Mason, S.A, Blakeley, M.P, Mitchell, E.P, Haertlein, M, Forsyth, V.T. | Deposit date: | 2012-04-20 | Release date: | 2013-01-16 | Last modified: | 2024-06-19 | Method: | NEUTRON DIFFRACTION (1.381 Å) | Cite: | Near-Atomic Resolution Neutron Crystallography on Perdeuterated Pyrococcus Furiosus Rubredoxin: Implication of Hydronium Ions and Protonation State Equilibria in Redox Changes. Angew.Chem.Int.Ed.Engl., 52, 2013
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4AR3
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![BU of 4ar3 by Molmil](/molmil-images/mine/4ar3) | Near-atomic resolution neutron crystallography on the oxidised form perdeuterated Pyrococcus furiosus rubredoxin. | Descriptor: | FE (III) ION, Rubredoxin, deuterium(1+), ... | Authors: | Cuypers, M.G, Mason, S.A, Blakeley, M.P, Mitchell, E.P, Haertlein, M, Forsyth, V.T. | Deposit date: | 2012-04-20 | Release date: | 2013-01-16 | Last modified: | 2024-05-08 | Method: | NEUTRON DIFFRACTION (1.05 Å) | Cite: | Near-Atomic Resolution Neutron Crystallography on Perdeuterated Pyrococcus Furiosus Rubredoxin: Implication of Hydronium Ions and Protonation State Equilibria in Redox Changes. Angew.Chem.Int.Ed.Engl., 52, 2013
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7PRG
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![BU of 7prg by Molmil](/molmil-images/mine/7prg) | Joint X-ray/neutron room temperature structure of perdeuterated LecB lectin in complex with perdeuterated fucose | Descriptor: | CALCIUM ION, Fucose-binding lectin, SULFATE ION, ... | Authors: | Gajdos, L, Blakeley, M.P, Haertlein, M, Forsyth, T.V, Devos, J.M, Imberty, A. | Deposit date: | 2021-09-21 | Release date: | 2022-01-12 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | Cite: | Neutron crystallography reveals mechanisms used by Pseudomonas aeruginosa for host-cell binding. Nat Commun, 13, 2022
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