7QT6
 
 | | Room temperature In-situ SARS-CoV-2 MPRO with bound Z1367324110 | | Descriptor: | 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline.
Acta Crystallogr D Struct Biol, 78, 2022
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7QT5
 | | Room temperature In-situ SARS-CoV-2 MPRO with bound Z31792168 | | Descriptor: | 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline.
Acta Crystallogr D Struct Biol, 78, 2022
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7QT7
 | | Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011520 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline.
Acta Crystallogr D Struct Biol, 78, 2022
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4Y8E
 | | PA3825-EAL Ca-Apo Structure | | Descriptor: | CALCIUM ION, PA3825 EAL | | Authors: | Horrell, S, Bellini, D, Strange, R, Wagner, A, Walsh, M. | | Deposit date: | 2015-02-16 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Structure of PA3825 from P. aeruginosa bound to cyclic di-GMP and pGpG: new insights for a potential three-metal catalytic mechanism of EAL domains
To Be Published
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5MKG
 | | PA3825-EAL Ca-CdG Structure | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, Diguanylate phosphodiesterase | | Authors: | Horrell, S, Bellini, D, Strange, R, Wagner, A, Walsh, M. | | Deposit date: | 2016-12-04 | | Release date: | 2016-12-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
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5MF5
 | | PA3825-EAL Mg-CdG Structure | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Diguanylate phosphodiesterase, MAGNESIUM ION | | Authors: | Horrell, S, Bellini, D, Strange, R, Wagner, A, Walsh, M. | | Deposit date: | 2016-11-17 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
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5N8G
 | | Serial Cu nitrite reductase structures at elevated cryogenic temperature, 240K. Dataset 2. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION | | Authors: | Horrell, S, Kekilli, D, Hough, M, Strange, R. | | Deposit date: | 2017-02-23 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase.
IUCrJ, 4, 2017
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5N8H
 | | Serial Cu nitrite reductase structures at elevated cryogenic temperature, 240K. Dataset 3. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION | | Authors: | Horrell, S, Kekilli, D, Hough, M, Strange, R. | | Deposit date: | 2017-02-23 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase.
IUCrJ, 4, 2017
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5N8F
 | | Serial Cu nitrite reductase structures at elevated cryogenic temperature, 240K. Dataset 1. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION | | Authors: | Horrell, S, Kekilli, D, Hough, M, Strange, R. | | Deposit date: | 2017-02-23 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase.
IUCrJ, 4, 2017
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5N8I
 | | Serial Cu nitrite reductase structures at elevated cryogenic temperature, 100K reference dataset. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, MALONATE ION | | Authors: | Horrell, S, Kekilli, D, Hough, M, Strange, R. | | Deposit date: | 2017-02-23 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase.
IUCrJ, 4, 2017
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5MFU
 | | PA3825-EAL Mn-pGpG Structure | | Descriptor: | Diguanylate phosphodiesterase, GUANOSINE-5'-MONOPHOSPHATE, MANGANESE (II) ION, ... | | Authors: | Horrell, S, Bellini, D, Strange, R, Wagner, A, Walsh, M. | | Deposit date: | 2016-11-18 | | Release date: | 2017-03-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
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9EVM
 | | MSOX movie series dataset 30 (34.5 MGy) for nitrite bound BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 at pH 8. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-03-30 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases.
J.Mol.Biol., 2024
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4Y9M
 | | PA3825-EAL Metal-Free-Apo Structure | | Descriptor: | PA3825-EAL, PHOSPHATE ION | | Authors: | Bellini, D, Horrell, S, Wagner, A, Strange, R, Walsh, M.A. | | Deposit date: | 2015-02-17 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
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4Y9O
 | | PA3825-EAL Metal-Free-Apo Structure - Manganese Co-crystallisation | | Descriptor: | PA3825-EAL, PHOSPHATE ION | | Authors: | Bellini, D, Horrell, S, Wagner, A, Strange, R, Walsh, M.A. | | Deposit date: | 2015-02-17 | | Release date: | 2016-09-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | MucR and PA3825 EAL-phosphodiesterase domains from Pseudomonas aeruginosa suggest roles for three metals in the active site
To Be Published
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4Y9N
 | | PA3825-EAL Metal-Free-Apo Structure - Magnesium Co-crystallisation | | Descriptor: | PA3825-EAL, PHOSPHATE ION | | Authors: | Bellini, D, Horrell, S, Wagner, A, Strange, R, Walsh, M.A. | | Deposit date: | 2015-02-17 | | Release date: | 2016-03-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structure of PA3825 from P. aeruginosa bound to cyclic di-GMP and pGpG: new insights for a potential three-metal catalytic mechanism of EAL domains
To Be Published
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4Y9P
 | | PA3825-EAL Ca-CdG Structure | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, PA3825-EAL | | Authors: | Bellini, D, Horrell, S, Wagner, A, Strange, R, Walsh, M.A. | | Deposit date: | 2015-02-17 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | MucR and PA3825 EAL-phosphodiesterase domains from Pseudomonas aeruginosa suggest roles for three metals in the active site
To Be Published
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8S0W
 | | MSOX movie series dataset 1 (0.57 MGy) for as isolated BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110) at pH 8. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-02-14 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases.
J.Mol.Biol., 2024
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8RYJ
 | | MSOX movie series dataset 2 (3.45 MGy) for nitrite bound BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 at pH 8. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-02-08 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases.
J.Mol.Biol., 2024
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8S68
 | | MSOX movie series dataset 20 (19 MGy) for as isolated BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110) at pH 5.5. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases.
J.Mol.Biol., 2024
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8S2Q
 | | MSOX movie series dataset 2 (1.14 MGy) for as isolated BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110) at pH 8. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-02-18 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases.
J.Mol.Biol., 2024
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8S5Y
 | | MSOX movie series dataset 40 (22.8 MGy) for as isolated BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110) at pH 8. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases.
J.Mol.Biol., 2024
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8RYV
 | | MSOX movie series dataset 10 (11.5 MGy) for nitrite bound BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 at pH 8. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRIC OXIDE, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-02-09 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases.
J.Mol.Biol., 2024
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8S63
 | | MSOX movie series dataset 3 (2.85 MGy) for as isolated BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110) at pH 5.5. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases.
J.Mol.Biol., 2024
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8S69
 | | MSOX movie series dataset 40 (38 MGy) for as isolated BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110) at pH 5.5. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases.
J.Mol.Biol., 2024
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8RU9
 | | MSOX movie series dataset 1 (1.12 MGy) for nitrite bound BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 at pH 8. | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2024-01-30 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases.
J.Mol.Biol., 2024
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