1L2K
 
 | | Neutron Structure Determination of Sperm Whale Met-Myoglobin at 1.5A Resolution. | | Descriptor: | AMMONIUM CATION WITH D, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Ostermann, A, Tanaka, I, Engler, N, Niimura, N, Parak, F.G. | | Deposit date: | 2002-02-21 | | Release date: | 2002-08-21 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.5 Å) | | Cite: | Hydrogen and deuterium in myoglobin as seen by a neutron structure determination at 1.5 A resolution.
Biophys.Chem., 95, 2002
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1DO4
 | | CARBONMONOXY-MYOGLOBIN (MUTANT L29W) AFTER PHOTOLYSIS AT T<180K | | Descriptor: | CARBON MONOXIDE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Ostermann, A, Waschipky, R, Parak, F.G, Nienhaus, G.U. | | Deposit date: | 1999-12-18 | | Release date: | 2000-01-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Ligand binding and conformational motions in myoglobin.
Nature, 404, 2000
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1DO7
 | | CARBONMONOXY-MYOGLOBIN (MUTANT L29W) REBINDING STRUCTURE AFTER PHOTOLYSIS AT T< 180K | | Descriptor: | CARBON MONOXIDE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Ostermann, A, Waschipky, R, Parak, F.G, Nienhaus, G.U. | | Deposit date: | 1999-12-19 | | Release date: | 2000-01-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Ligand binding and conformational motions in myoglobin.
Nature, 404, 2000
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1DO1
 | | CARBONMONOXY-MYOGLOBIN MUTANT L29W AT 105K | | Descriptor: | CARBON MONOXIDE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Ostermann, A, Waschipky, R, Parak, F.G, Nienhaus, G.U. | | Deposit date: | 1999-12-18 | | Release date: | 2000-01-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Ligand binding and conformational motions in myoglobin.
Nature, 404, 2000
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1DO3
 | | CARBONMONOXY-MYOGLOBIN (MUTANT L29W) AFTER PHOTOLYSIS AT T>180K | | Descriptor: | CARBON MONOXIDE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Ostermann, A, Waschipky, R, Parak, F.G, Nienhaus, G.U. | | Deposit date: | 1999-12-18 | | Release date: | 2000-01-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Ligand binding and conformational motions in myoglobin.
Nature, 404, 2000
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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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4XQD
 | | X-ray structure analysis of xylanase-WT at pH4.0 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | Deposit date: | 2015-01-19 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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6EXY
 | | Neutron crystal structure of perdeuterated galectin-3C in complex with glycerol | | Descriptor: | GLYCEROL, Galectin-3 | | Authors: | Manzoni, F, Schrader, T.E, Ostermann, A, Oksanen, E, Logan, D.T. | | Deposit date: | 2017-11-10 | | Release date: | 2018-09-12 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (1.1 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
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4XQW
 | | X-ray structure analysis of xylanase-N44E with MES at pH6.0 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | Deposit date: | 2015-01-20 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4XPV
 | | Neutron and X-ray structure analysis of xylanase: N44D at pH6 | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | Deposit date: | 2015-01-18 | | Release date: | 2015-09-30 | | Last modified: | 2023-09-27 | | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4XQ4
 | | X-ray structure analysis of xylanase - N44D | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | Deposit date: | 2015-01-19 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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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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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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3FE0
 | | X-ray crystal structure of wild type human lysozyme in D2O | | Descriptor: | Lysozyme C | | Authors: | Chiba-Kamoshida, K, Matsui, T, Chatake, T, Ohhara, T, Ostermann, A, Tanaka, I, Yutani, K, Niimura, N. | | Deposit date: | 2008-11-27 | | Release date: | 2009-12-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Site-specific softening of peptide bonds by localized deuterium observed by neutron crystallography of human lysozyme hydrogen
To be Published
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2ZWB
 | | Neutron crystal structure of wild type human lysozyme in D2O | | Descriptor: | Lysozyme C | | Authors: | Chiba-Kamoshida, K, Matsui, T, Chatake, T, Ohhara, T, Ostermann, A, Tanaka, I, Yutani, K, Niimura, N. | | Deposit date: | 2008-12-02 | | Release date: | 2009-12-08 | | Last modified: | 2023-11-01 | | Method: | NEUTRON DIFFRACTION (1.8 Å) | | Cite: | Site-specific softening of peptide bonds by localized deuterium observed by neutron crystallography of human lysozyme
To be Published
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5MON
 | | Joint X-ray/neutron structure of cationic trypsin in complex with 2-aminopyridine | | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (0.939 Å), X-RAY DIFFRACTION | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5MNY
 | | Neutron structure of cationic trypsin in complex with aniline | | Descriptor: | CALCIUM ION, Cationic trypsin, phenylazanium | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | NEUTRON DIFFRACTION (1.43 Å) | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5MNZ
 | | Neutron structure of cationic trypsin in its apo form | | Descriptor: | CALCIUM ION, Cationic trypsin | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | NEUTRON DIFFRACTION (1.45 Å) | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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5MOS
 | | Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine | | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-14 | | Release date: | 2018-02-28 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (0.96 Å), X-RAY DIFFRACTION | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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5MOQ
 | | Joint X-ray/neutron structure of cationic trypsin in complex with benzamidine | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-14 | | Release date: | 2018-02-28 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (0.93 Å), X-RAY DIFFRACTION | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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6L27
 | | X-ray crystal structure of the mutant green fluorescent protein | | Descriptor: | Green fluorescent protein | | Authors: | Adachi, M, Shimizu, R, Shibazaki, C, Kagotani, Y, Ostermann, A, Schrader, T.E. | | Deposit date: | 2019-10-02 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (0.77 Å) | | Cite: | Direct Observation of the Protonation States in the Mutant Green Fluorescent Protein.
J Phys Chem Lett, 11, 2020
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6L26
 | | Neutron crystal structure of the mutant green fluorescent protein (EGFP) | | Descriptor: | Green fluorescent protein, trideuteriooxidanium | | Authors: | Adachi, M, Shimizu, R, Shibazaki, C, Kagotani, Y, Ostermann, A, Schrader, T.E. | | Deposit date: | 2019-10-02 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-22 | | Method: | NEUTRON DIFFRACTION (1.444 Å) | | Cite: | Direct Observation of the Protonation States in the Mutant Green Fluorescent Protein.
J Phys Chem Lett, 11, 2020
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7F4X
 | | Joint neutron and X-ray crystal structure of the nucleotide-binding domain of Hsp72 in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Heat shock 70 kDa protein 1B, MAGNESIUM ION, ... | | Authors: | Yokoyama, T, Ostermann, A, Schrader, T.E. | | Deposit date: | 2021-06-21 | | Release date: | 2022-06-29 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | | Cite: | Neutron crystallographic analysis of the nucleotide-binding domain of Hsp72 in complex with ADP.
Iucrj, 9, 2022
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5A91
 | | 15K X-ray ligand free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | | Descriptor: | Beta-lactamase Toho-1, SULFATE ION | | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | Deposit date: | 2015-07-17 | | Release date: | 2015-12-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
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5A93
 | | 293K Joint X-ray Neutron with Cefotaxime: EXPLORING THE MECHANISM OF BETA-LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY | | Descriptor: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | Deposit date: | 2015-07-17 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | NEUTRON DIFFRACTION (1.598 Å), X-RAY DIFFRACTION | | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
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