6TD0
 
 | | Crystal structure of vaborbactam bound to KPC-2 | | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, SULFATE ION, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-11-07 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Cyclic boronates as versatile scaffolds for KPC-2 beta-lactamase inhibition.
Rsc Med Chem, 11, 2020
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5K2B
 | | 2.5 angstrom A2a adenosine receptor structure with MR phasing using XFEL data | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, ... | | Authors: | Batyuk, A, Galli, L, Ishchenko, A, Han, G.W, Gati, C, Popov, P, Lee, M.-Y, Stauch, B, White, T.A, Barty, A, Aquila, A, Hunter, M.S, Liang, M, Boutet, S, Pu, M, Liu, Z.-J, Nelson, G, James, D, Li, C, Zhao, Y, Spence, J.C.H, Liu, W, Fromme, P, Katritch, V, Weierstall, U, Stevens, R.C, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2016-05-18 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Native phasing of x-ray free-electron laser data for a G protein-coupled receptor.
Sci Adv, 2, 2016
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4ZWJ
 | | Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser | | Descriptor: | Chimera protein of human Rhodopsin, mouse S-arrestin, and T4 Endolysin | | Authors: | Kang, Y, Zhou, X.E, Gao, X, He, Y, Liu, W, Ishchenko, A, Barty, A, White, T.A, Yefanov, O, Han, G.W, Xu, Q, de Waal, P.W, Ke, J, Tan, M.H.E, Zhang, C, Moeller, A, West, G.M, Pascal, B, Eps, N.V, Caro, L.N, Vishnivetskiy, S.A, Lee, R.J, Suino-Powell, K.M, Gu, X, Pal, K, Ma, J, Zhi, X, Boutet, S, Williams, G.J, Messerschmidt, M, Gati, C, Zatsepin, N.A, Wang, D, James, D, Basu, S, Roy-Chowdhury, S, Conrad, C, Coe, J, Liu, H, Lisova, S, Kupitz, C, Grotjohann, I, Fromme, R, Jiang, Y, Tan, M, Yang, H, Li, J, Wang, M, Zheng, Z, Li, D, Howe, N, Zhao, Y, Standfuss, J, Diederichs, K, Dong, Y, Potter, C.S, Carragher, B, Caffrey, M, Jiang, H, Chapman, H.N, Spence, J.C.H, Fromme, P, Weierstall, U, Ernst, O.P, Katritch, V, Gurevich, V.V, Griffin, P.R, Hubbell, W.L, Stevens, R.C, Cherezov, V, Melcher, K, Xu, H.E, GPCR Network (GPCR) | | Deposit date: | 2015-05-19 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.302 Å) | | Cite: | Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser.
Nature, 523, 2015
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6QW7
 | | Crystal structure of L2 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, D-SERINE | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6QW9
 | | Crystal structure of KPC-2 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6R9W
 | | Crystal structure of InhA in complex with AP-124 inhibitor | | Descriptor: | (2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Takebayashi, Y, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-04-04 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography.
J.Chem.Inf.Model., 60, 2020
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4PBU
 | | Serial Time-resolved crystallography of Photosystem II using a femtosecond X-ray laser The S1 state | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE, ... | | Authors: | Kupitz, C, Basu, S, Grotjohann, I, Fromme, R, Zatsepin, N, Rendek, K.N, Hunter, M, Shoeman, R.L, White, T.A, Wang, D, James, D, Yang, J.H, Cobb, D.E, Reeder, B, Sierra, R.G, Liu, H, Barty, A, Aquila, A, Deponte, D, Kirian, R.A, Bari, S, Bergkamp, J.J, Beyerlein, K, Bogan, M.J, Caleman, C, Chao, T.-C, Conrad, C.E, Davis, K.M, Fleckenstein, H, Galli, L, Hau-Riege, S.P, Kassemeyer, S, Laksmono, H, Liang, M, Lomb, L, Marchesini, S, Martin, A.V, Messerschmidt, M, Milathianaki, D, Nass, K, Ros, A, Roy-Chowdhury, S, Schmidt, K, Seibert, M, Steinbrener, J, Stellato, F, Yan, L, Yoon, C, Moore, T.A, Moore, A.L, Pushkar, Y, Williams, G.J, Boutet, S, Doak, R.B, Weierstall, U, Frank, M, Chapman, H.N, Spence, J.C.H, Fromme, P. | | Deposit date: | 2014-04-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (5 Å) | | Cite: | Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser.
Nature, 513, 2014
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7S4Z
 | | Serial Macromolecular Crystallography at ALBA Synchrotron Light Source - Proteinase K | | Descriptor: | CALCIUM ION, NITRATE ION, Proteinase K | | Authors: | Martin-Garcia, J.M, Botha, S, Hu, H, Jernigan, R, Castellvi, A, Lisova, S, Gil, F, Calisto, B, Crespo, I, Roy-Chowdbury, S, Grieco, A, Ketawala, G, Weierstall, U, Spence, J, Fromme, P, Zatsepin, N, Boer, R, Carpena, X. | | Deposit date: | 2021-09-09 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Serial macromolecular crystallography at ALBA Synchrotron Light Source.
J.Synchrotron Radiat., 29, 2022
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7S4Y
 | | Serial Macromolecular Crystallography at ALBA Synchrotron Light Source - Insulin | | Descriptor: | CHLORIDE ION, Insulin A chain, Insulin B chain, ... | | Authors: | Martin-Garcia, J.M, Botha, S, Hu, H, Jernigan, R, Castellvi, A, Lisova, S, Gil, F, Calisto, B, Crespo, I, Roy-Chowdbury, S, Grieco, A, Ketawala, G, Weierstall, U, Spence, J, Fromme, P, Zatsepin, N, Boer, R, Carpena, X. | | Deposit date: | 2021-09-09 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Serial macromolecular crystallography at ALBA Synchrotron Light Source.
J.Synchrotron Radiat., 29, 2022
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7S4W
 | | Serial Macromolecular Crystallography at ALBA Synchrotron Light Source - Lysozyme | | Descriptor: | CHLORIDE ION, Lysozyme C | | Authors: | Martin-Garcia, J.M, Botha, S, Hu, H, Jernigan, R, Castellvi, A, Lisova, S, Gil, F, Calisto, B, Crespo, I, Roy-Chowdbury, S, Grieco, A, Ketawala, G, Weierstall, U, Spence, J, Fromme, P, Zatsepin, N, Boer, R, Carpena, X. | | Deposit date: | 2021-09-09 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Serial macromolecular crystallography at ALBA Synchrotron Light Source.
J.Synchrotron Radiat., 29, 2022
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7S50
 | | Serial Macromolecular Crystallography at ALBA Synchrotron Light Source - Phycocyanin | | Descriptor: | C-phycocyanin alpha chain, C-phycocyanin beta chain, CHLORIDE ION, ... | | Authors: | Martin-Garcia, J.M, Botha, S, Hu, H, Jernigan, R, Castellvi, A, Lisova, S, Gil, F, Calisto, B, Crespo, I, Roy-Chowdbury, S, Grieco, A, Ketawala, G, Weierstall, U, Spence, J, Fromme, P, Zatsepin, N, Boer, R, Carpena, X. | | Deposit date: | 2021-09-09 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Serial macromolecular crystallography at ALBA Synchrotron Light Source.
J.Synchrotron Radiat., 29, 2022
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7S4R
 | | Serial Macromolecular Crystallography at ALBA Synchrotron Light Source - alpha Spectrin-SH3 domain | | Descriptor: | Spectrin alpha chain, non-erythrocytic 1 | | Authors: | Martin-Garcia, J.M, Botha, S, Hu, H, Jernigan, R, Castellvi, A, Lisova, S, Gil, F, Calisto, B, Crespo, I, Roy-Chowdbury, S, Grieco, A, Ketawala, G, Weierstall, U, Spence, J, Fromme, P, Zatsepin, N, Boer, R, Carpena, X. | | Deposit date: | 2021-09-09 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Serial macromolecular crystallography at ALBA Synchrotron Light Source.
J.Synchrotron Radiat., 29, 2022
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6TD1
 | | Crystal structure of VNRX-5133 (taniborbactam) bound to KPC-2 | | Descriptor: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-11-07 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Cyclic boronates as versatile scaffolds for KPC-2 beta-lactamase inhibition.
Rsc Med Chem, 11, 2020
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5HH4
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5E54
 | | Two apo structures of the adenine riboswitch aptamer domain determined using an X-ray free electron laser | | Descriptor: | MAGNESIUM ION, Vibrio vulnificus strain 93U204 chromosome II, adenine riboswitch aptamer domain | | Authors: | Stagno, J.R, Wang, Y.-X, Liu, Y, Bhandari, Y.R, Conrad, C.E, Nelson, G, Li, C, Wendel, D.R, White, T.A, Barty, A, Tuckey, R.A, Zatsepin, N.A, Grant, T.D, Fromme, P, Tan, K, Ji, X, Spence, J.C.H. | | Deposit date: | 2015-10-07 | | Release date: | 2016-11-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of riboswitch RNA reaction states by mix-and-inject XFEL serial crystallography.
Nature, 541, 2017
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7BH4
 | | XFEL structure of apo CTX-M-15 after mixing for 0.7 sec with ertapenem using a piezoelectric injector (PolyPico) | | Descriptor: | Beta-lactamase, SULFATE ION | | Authors: | Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J. | | Deposit date: | 2021-01-10 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
Nat Commun, 12, 2021
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7BH5
 | | XFEL structure of the ertapenem-derived CTX-M-15 acylenzyme after mixing for 2 sec using a piezoelectric injector (PolyPico) | | Descriptor: | (2~{S},3~{R},4~{R})-3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J. | | Deposit date: | 2021-01-10 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
Nat Commun, 12, 2021
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7BH6
 | | Room temperature, serial X-ray structure of CTX-M-15 collected on fixed target chips at Diamond Light Source I24 | | Descriptor: | Beta-lactamase, CHLORIDE ION, SODIUM ION, ... | | Authors: | Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J. | | Deposit date: | 2021-01-10 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
Nat Commun, 12, 2021
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7BH7
 | | Room temperature, serial X-ray structure of the ertapenem-derived acylenzyme of CTX-M-15 (10 min soak) collected on fixed target chips at Diamond Light Source I24 | | Descriptor: | (2~{S},3~{R},4~{R})-3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J. | | Deposit date: | 2021-01-10 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
Nat Commun, 12, 2021
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7BH3
 | | XFEL structure of CTX-M-15 resting state | | Descriptor: | Beta-lactamase, CHLORIDE ION, SULFATE ION | | Authors: | Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J. | | Deposit date: | 2021-01-10 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
Nat Commun, 12, 2021
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4A22
 | | Structure of Mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase bound to N-(4-hydroxybutyl)- glycolohydroxamic acid bis- phosphate | | Descriptor: | 4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen phosphate, FRUCTOSE-BISPHOSPHATE ALDOLASE, SODIUM ION, ... | | Authors: | Coincon, M, De la Paz Santangelo, M, Gest, P.M, Guerin, M.E, Pham, H, Ryan, G, Puckett, S.E, Spencer, J.S, Gonzalez-Juarrero, M, Daher, R, Lenaerts, A.J, Schnappinger, D, Therisod, M, Ehrt, S, Jackson, M, Sygusch, J. | | Deposit date: | 2011-09-21 | | Release date: | 2011-10-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Glycolytic and non-glycolytic functions of Mycobacterium tuberculosis fructose-1,6-bisphosphate aldolase, an essential enzyme produced by replicating and non-replicating bacilli.
J. Biol. Chem., 286, 2011
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1RQR
 | | Crystal structure and mechanism of a bacterial fluorinating enzyme, product complex | | Descriptor: | 5'-FLUORO-5'-DEOXYADENOSINE, 5'-fluoro-5'-deoxyadenosine synthase, METHIONINE | | Authors: | Dong, C, Huang, F, Deng, H, Schaffrath, C, Spencer, J.B, O'Hagan, D, Naismith, J.H. | | Deposit date: | 2003-12-07 | | Release date: | 2004-03-02 | | Last modified: | 2022-06-15 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Crystal structure and mechanism of a bacterial fluorinating enzyme
Nature, 427, 2004
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6FZ6
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4RVY
 | | Serial Time resolved crystallography of Photosystem II using a femtosecond X-ray laser. The S state after two flashes (S3) | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Kupitz, C, Basu, S, Grotjohann, I, Fromme, R, Zatsepin, N, Rendek, K.N, Hunter, M, Shoeman, R.L, White, T.A, Wang, D, James, D, Yang, J.-H, Cobb, D.E, Reeder, B, Sierra, R.G, Liu, H, Barty, A, Aquila, A, Deponte, D, Kirian, R, Bari, S, Bergkamp, J.J, Beyerlein, K, Bogan, M.J, Caleman, C, Chao, T.-C, Conrad, C.E, Davis, K.M, Fleckenstein, H, Galli, L, Hau-Riege, S.P, Kassemeyer, S, Laksmono, H, Liang, M, Lomb, L, Marchesini, S, Martin, A.V, Messerschmidt, M, Milathianaki, D, Nass, K, Ros, A, Roy-Chowdhury, S, Schmidt, K, Seibert, M, Steinbrener, J, Stellato, F, Yan, L, Yoon, C, Moore, T.A, Moore, A.L, Pushkar, Y, Williams, G.J, Boutet, S, Doak, R.B, Weierstall, U, Frank, M, Chapman, H.N, Spence, J.C.H, Fromme, P. | | Deposit date: | 2014-11-29 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (5.5 Å) | | Cite: | Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser.
Nature, 513, 2014
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1SML
 | | METALLO BETA LACTAMASE L1 FROM STENOTROPHOMONAS MALTOPHILIA | | Descriptor: | PROTEIN (PENICILLINASE), ZINC ION | | Authors: | Ullah, J.H, Walsh, T.R, Taylor, I.A, Emery, D.C, Verma, C.S, Gamblin, S.J, Spencer, J. | | Deposit date: | 1998-09-22 | | Release date: | 1999-09-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The crystal structure of the L1 metallo-beta-lactamase from Stenotrophomonas maltophilia at 1.7 A resolution.
J.Mol.Biol., 284, 1998
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