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5AKR
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BU of 5akr by Molmil
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
1XQN
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BU of 1xqn by Molmil
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
2QXW
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BU of 2qxw by Molmil
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
2R24
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BU of 2r24 by Molmil
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
3R99
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BU of 3r99 by Molmil
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
3R98
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BU of 3r98 by Molmil
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
2XQZ
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BU of 2xqz by Molmil
Neutron structure of the perdeuterated Toho-1 R274N R276N double mutant beta-lactamase
Descriptor: BETA-LACTAMSE TOHO-1
Authors:Tomanicek, S.J, Wang, K.K, Weiss, K.L, Blakeley, M.P, Cooper, J, Chen, Y, Coates, L.
Deposit date:2010-09-08
Release date:2010-12-22
Last modified:2024-05-08
Method:NEUTRON DIFFRACTION (2.1 Å)
Cite:The Active Site Protonation States of Perdeuterated Toho-1 Beta-Lactamase Determined by Neutron Diffraction Support a Role for Glu166 as the General Base in Acylation.
FEBS Lett., 585, 2011
6EYM
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BU of 6eym by Molmil
Neutron crystal structure of perdeuterated galectin-3C in complex with lactose
Descriptor: Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose
Authors:Manzoni, F, Coates, L, Blakeley, M.P, Oksanen, E, Logan, D.T.
Deposit date:2017-11-13
Release date:2018-09-12
Last modified:2024-05-01
Method:NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION
Cite:Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design.
J. Med. Chem., 61, 2018
4CVJ
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BU of 4cvj by Molmil
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
3RZ6
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BU of 3rz6 by Molmil
Neutron structure of perdeuterated rubredoxin using 40 hours 1st pass data
Descriptor: FE (III) ION, Rubredoxin
Authors:Munshi, P, Chung, C.-L, Weiss, K.L, Blakeley, M.P, Myles, D.A.A, Meilleur, F.
Deposit date:2011-05-11
Release date:2011-12-28
Last modified:2023-09-13
Method:NEUTRON DIFFRACTION (1.75 Å)
Cite:Rapid visualization of hydrogen positions in protein neutron crystallographic structures.
Acta Crystallogr.,Sect.D, 68, 2012
7B7F
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BU of 7b7f by Molmil
Room temperature X-ray structure of H/D-exchanged PLL lectin in complex with L-fucose
Descriptor: PLL lectin, alpha-L-fucopyranose, beta-L-fucopyranose
Authors:Gajdos, L, Blakeley, M.P, Kumar, A, Wimmerova, M, Haertlein, M, Forsyth, V.T, Imberty, A, Devos, J.M.
Deposit date:2020-12-10
Release date:2021-03-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Visualization of hydrogen atoms in a perdeuterated lectin-fucose complex reveals key details of protein-carbohydrate interactions.
Structure, 29, 2021
7B7E
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BU of 7b7e by Molmil
Room temperature X-ray structure of perdeuterated PLL lectin
Descriptor: PLL lectin
Authors:Gajdos, L, Blakeley, M.P, Kumar, A, Wimmerova, M, Haertlein, M, Forsyth, V.T, Imberty, A, Devos, J.M.
Deposit date:2020-12-10
Release date:2021-03-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Visualization of hydrogen atoms in a perdeuterated lectin-fucose complex reveals key details of protein-carbohydrate interactions.
Structure, 29, 2021
3RZT
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BU of 3rzt by Molmil
Neutron structure of perdeuterated rubredoxin using rapid (14 hours) data
Descriptor: FE (III) ION, Rubredoxin
Authors:Munshi, P, Chung, C.-L, Weiss, K.L, Blakeley, M.P, Myles, D.A.A, Meilleur, F.
Deposit date:2011-05-12
Release date:2011-12-28
Last modified:2023-09-13
Method:NEUTRON DIFFRACTION (1.7504 Å)
Cite:Rapid visualization of hydrogen positions in protein neutron crystallographic structures.
Acta Crystallogr.,Sect.D, 68, 2012
7B7C
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BU of 7b7c by Molmil
Room temperature X-ray structure of perdeuterated PLL lectin in complex with L-fucose
Descriptor: PLL lectin, alpha-L-fucopyranose, beta-L-fucopyranose
Authors:Gajdos, L, Blakeley, M.P, Kumar, A, Wimmerova, M, Haertlein, M, Forsyth, V.T, Imberty, A, Devos, J.M.
Deposit date:2020-12-10
Release date:2021-03-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Visualization of hydrogen atoms in a perdeuterated lectin-fucose complex reveals key details of protein-carbohydrate interactions.
Structure, 29, 2021
6FFT
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BU of 6fft by Molmil
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
4YTA
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BU of 4yta by Molmil
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
6XV4
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BU of 6xv4 by Molmil
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
6TAE
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BU of 6tae by Molmil
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
7A0L
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BU of 7a0l by Molmil
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
5NFE
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BU of 5nfe by Molmil
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
5NFW
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BU of 5nfw by Molmil
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
8EYP
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BU of 8eyp by Molmil
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
7O60
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BU of 7o60 by Molmil
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
7BBI
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BU of 7bbi by Molmil
Joint X-ray/neutron room temperature structure of H/D-exchanged PLL lectin
Descriptor: PLL lectin
Authors:Gajdos, L, Blakeley, M.P, Kumar, A, Wimmerova, M, Haertlein, M, Forsyth, V.T, Imberty, A, Devos, J.M.
Deposit date:2020-12-17
Release date:2021-03-17
Last modified:2024-05-01
Method:NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION
Cite:Visualization of hydrogen atoms in a perdeuterated lectin-fucose complex reveals key details of protein-carbohydrate interactions.
Structure, 29, 2021
7BB4
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BU of 7bb4 by Molmil
Crystal structure of perdeuterated PLL lectin in complex with L-fucose
Descriptor: GLYCEROL, PLL lectin, alpha-L-fucopyranose, ...
Authors:Gajdos, L, Blakeley, M.P, Kumar, A, Wimmerova, M, Haertlein, M, Forsyth, V.T, Imberty, A, Devos, J.M.
Deposit date:2020-12-16
Release date:2021-03-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Visualization of hydrogen atoms in a perdeuterated lectin-fucose complex reveals key details of protein-carbohydrate interactions.
Structure, 29, 2021

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