8PLM
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![BU of 8plm by Molmil](/molmil-images/mine/8plm) | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 23. | Descriptor: | 1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | Deposit date: | 2023-06-27 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni. Sci Rep, 14, 2024
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7TFV
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![BU of 7tfv by Molmil](/molmil-images/mine/7tfv) | [T:Ag+/Hg2+:T--(pH11-pH7; 60s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 for 60s | Descriptor: | DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*TP*TP*GP*GP*AP*CP*AP*TP*CP*A)-3'), DNA (5'-D(P*CP*CP*AP*TP*AP*CP*A)-3'), DNA (5'-D(P*CP*TP*GP*AP*TP*GP*T)-3'), ... | Authors: | Lu, B, Vecchioni, S, Seeman, N.C, Sha, R, Ohayon, Y.P. | Deposit date: | 2022-01-07 | Release date: | 2023-01-25 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (4.23 Å) | Cite: | Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published
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8PL6
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![BU of 8pl6 by Molmil](/molmil-images/mine/8pl6) | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 7. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, methyl (2~{S},4~{S})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | Deposit date: | 2023-06-27 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni. Sci Rep, 14, 2024
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8PL8
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![BU of 8pl8 by Molmil](/molmil-images/mine/8pl8) | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 9. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)ethanamide | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | Deposit date: | 2023-06-27 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni. Sci Rep, 14, 2024
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7QF0
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![BU of 7qf0 by Molmil](/molmil-images/mine/7qf0) | Crystal structure of the SARS-CoV-2 RBD in complex with the human antibody CV2.2325 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, CV2.2325 heavy chain, ... | Authors: | Fernandez, I, Pederzoli, R, Rey, F.A. | Deposit date: | 2021-12-03 | Release date: | 2022-05-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Potent human broadly SARS-CoV-2-neutralizing IgA and IgG antibodies effective against Omicron BA.1 and BA.2. J.Exp.Med., 219, 2022
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4XFT
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![BU of 4xft by Molmil](/molmil-images/mine/4xft) | Structure of IL-18 SER Mutant III | Descriptor: | DIMETHYL SULFOXIDE, Interleukin-18 | Authors: | Krumm, B.E, Meng, X, Xiang, Y, Deng, J. | Deposit date: | 2014-12-29 | Release date: | 2015-06-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystallization of interleukin-18 for structure-based inhibitor design. Acta Crystallogr.,Sect.F, 71, 2015
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8PLG
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![BU of 8plg by Molmil](/molmil-images/mine/8plg) | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 17. | Descriptor: | 2-(4-ethoxyphenyl)ethanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | Deposit date: | 2023-06-27 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni. Sci Rep, 14, 2024
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7TG4
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![BU of 7tg4 by Molmil](/molmil-images/mine/7tg4) | [T:Ag+/Hg2+:T--(pH11-pH7; 5s in metals)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 with Ag+ and Hg2+ for 5s | Descriptor: | DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*TP*TP*GP*GP*AP*CP*AP*TP*CP*A)-3'), DNA (5'-D(P*CP*CP*AP*TP*AP*CP*A)-3'), DNA (5'-D(P*CP*TP*GP*AP*TP*GP*T)-3'), ... | Authors: | Lu, B, Vecchioni, S, Seeman, N.C, Sha, R, Ohayon, Y.P. | Deposit date: | 2022-01-07 | Release date: | 2023-01-25 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (5.21 Å) | Cite: | Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published
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8FU3
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![BU of 8fu3 by Molmil](/molmil-images/mine/8fu3) | Structure Of Respiratory Syncytial Virus Polymerase with Novel Non-Nucleoside Inhibitor | Descriptor: | 8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide, Phosphoprotein, RNA-directed RNA polymerase L | Authors: | Yu, X, Abeywickrema, P, Bonneux, B, Behera, I, Jacoby, E, Fung, A, Adhikary, S, Bhaumik, A, Carbajo, R.J, Bruyn, S.D, Miller, R, Patrick, A, Pham, Q, Piassek, M, Verheyen, N, Shareef, A, Sutto-Ortiz, P, Ysebaert, N, Vlijmen, H.V, Jonckers, T.H.M, Herschke, F, McLellan, J.S, Decroly, E, Fearns, R, Grosse, S, Roymans, D, Sharma, S, Rigaux, P, Jin, Z. | Deposit date: | 2023-01-16 | Release date: | 2023-11-01 | Method: | ELECTRON MICROSCOPY (2.88 Å) | Cite: | Structural and mechanistic insights into the inhibition of respiratory syncytial virus polymerase by a non-nucleoside inhibitor. Commun Biol, 6, 2023
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5IFY
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![BU of 5ify by Molmil](/molmil-images/mine/5ify) | |
7TFT
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![BU of 7tft by Molmil](/molmil-images/mine/7tft) | [T:Ag+/Hg2+:T--(pH11-pH7; 5s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 for 5s | Descriptor: | DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*TP*TP*GP*GP*AP*CP*AP*TP*CP*A)-3'), DNA (5'-D(P*CP*CP*AP*TP*AP*CP*A)-3'), DNA (5'-D(P*CP*TP*GP*AP*TP*GP*T)-3'), ... | Authors: | Lu, B, Vecchioni, S, Seeman, N.C, Sha, R, Ohayon, Y.P. | Deposit date: | 2022-01-07 | Release date: | 2023-01-25 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (4.42 Å) | Cite: | Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published
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8PLH
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![BU of 8plh by Molmil](/molmil-images/mine/8plh) | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 18. | Descriptor: | 4-(5-amino-1,3,4-thiadiazol-2-yl)phenol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | Deposit date: | 2023-06-27 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni. Sci Rep, 14, 2024
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7TFX
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![BU of 7tfx by Molmil](/molmil-images/mine/7tfx) | [T:Ag+/Hg2+:T--(pH11-pH7; 120s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 for 120s | Descriptor: | DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*TP*TP*GP*GP*AP*CP*AP*TP*CP*A)-3'), DNA (5'-D(P*CP*CP*AP*TP*AP*CP*A)-3'), DNA (5'-D(P*CP*TP*GP*AP*TP*GP*T)-3'), ... | Authors: | Lu, B, Vecchioni, S, Seeman, N.C, Sha, R, Ohayon, Y.P. | Deposit date: | 2022-01-07 | Release date: | 2023-01-25 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (4.99 Å) | Cite: | Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published
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7TFW
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![BU of 7tfw by Molmil](/molmil-images/mine/7tfw) | [T:Ag+/Hg2+:T--(pH11-pH7; 60s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 for 60s | Descriptor: | DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*TP*TP*GP*GP*AP*CP*AP*TP*CP*A)-3'), DNA (5'-D(P*CP*CP*AP*TP*AP*CP*A)-3'), DNA (5'-D(P*CP*TP*GP*AP*TP*GP*T)-3'), ... | Authors: | Lu, B, Vecchioni, S, Seeman, N.C, Sha, R, Ohayon, Y.P. | Deposit date: | 2022-01-07 | Release date: | 2023-01-25 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3.92 Å) | Cite: | Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published
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5ITE
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![BU of 5ite by Molmil](/molmil-images/mine/5ite) | 2.2-Angstrom in meso crystal structure of Haloquadratum Walsbyi Bacteriorhodopsin (HwBR) from Octylglucoside (OG) Detergent Micelles | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Bacteriorhodopsin-I, ... | Authors: | Broecker, J, Eger, B.T, Ernst, O.P. | Deposit date: | 2016-03-16 | Release date: | 2017-01-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.182 Å) | Cite: | Crystallogenesis of Membrane Proteins Mediated by Polymer-Bounded Lipid Nanodiscs. Structure, 25, 2017
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8PLN
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![BU of 8pln by Molmil](/molmil-images/mine/8pln) | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 24. | Descriptor: | 6,7,8,9-tetrahydro-5~{H}-carbazole-1-carbonitrile, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | Deposit date: | 2023-06-27 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni. Sci Rep, 14, 2024
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6YJF
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![BU of 6yjf by Molmil](/molmil-images/mine/6yjf) | Plasmoodium vivax phosphoglycerate kinase bound to nitrofuran inhibitor from PEGSmear at pH 6.5 | Descriptor: | (2~{S})-2-(5-nitrofuran-2-yl)-2,3,5,6,7,8-hexahydro-1~{H}-[1]benzothiolo[2,3-d]pyrimidin-4-one, GLYCEROL, Phosphoglycerate kinase | Authors: | Hyvonen, M, Brear, P, Blaszczyk, B.K. | Deposit date: | 2020-04-03 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Phosphoglycerate Kinase as a potential target for antimalarial therapy to be published
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8PLL
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![BU of 8pll by Molmil](/molmil-images/mine/8pll) | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 22. | Descriptor: | 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | Deposit date: | 2023-06-27 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni. Sci Rep, 14, 2024
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7STF
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![BU of 7stf by Molmil](/molmil-images/mine/7stf) | Structure of KRAS G12V/HLA-A*03:01 in complex with antibody fragment V2 | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A alpha chain, ... | Authors: | Wright, K.M, Gabelli, S.B, Miller, M. | Deposit date: | 2021-11-12 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (3.14 Å) | Cite: | Hydrophobic interactions dominate the recognition of a KRAS G12V neoantigen. Nat Commun, 14, 2023
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7QPE
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![BU of 7qpe by Molmil](/molmil-images/mine/7qpe) | Crystal structure of serine hydroxymethyltransferase, isoform 6 from Arabidopsis thaliana (SHM6) | Descriptor: | NITRATE ION, Serine hydroxymethyltransferase 6 | Authors: | Ruszkowski, M, Grzechowiak, M, Sekula, B. | Deposit date: | 2022-01-04 | Release date: | 2022-08-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Arabidopsis thaliana serine hydroxymethyltransferases: functions, structures, and perspectives. Plant Physiol Biochem., 187, 2022
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7SQA
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![BU of 7sqa by Molmil](/molmil-images/mine/7sqa) | PPAR gamma LBD bound to SR10221 and SMRT corepressor motif | Descriptor: | (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | Authors: | Frkic, R.L, Pederick, J.L, Bruning, J.B. | Deposit date: | 2021-11-05 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.499 Å) | Cite: | PPAR gamma Corepression Involves Alternate Ligand Conformation and Inflation of H12 Ensembles. Acs Chem.Biol., 18, 2023
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8ADU
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![BU of 8adu by Molmil](/molmil-images/mine/8adu) | Lipidic alpha-synuclein fibril - polymorph L1A | Descriptor: | Alpha-synuclein | Authors: | Frieg, B, Antonschmidt, L, Dienemann, C, Geraets, J.A, Najbauer, E.E, Matthes, D, de Groot, B.L, Andreas, L.B, Becker, S, Griesinger, C, Schroeder, G.F. | Deposit date: | 2022-07-11 | Release date: | 2022-10-12 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | The 3D structure of lipidic fibrils of alpha-synuclein. Nat Commun, 13, 2022
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4XQD
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![BU of 4xqd by Molmil](/molmil-images/mine/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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8FWG
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![BU of 8fwg by Molmil](/molmil-images/mine/8fwg) | Structure of neck and portal vertex of Agrobacterium phage Milano, C5 symmetry | Descriptor: | Collar sheath protein, gp13, Linking protein 1, ... | Authors: | Sonani, R.R, Wang, F, Esteves, N.C, Kelly, R.J, Sebastian, A, Kreutzberger, M.A.B, Leiman, P.G, Scharf, B.E, Egelman, E.H. | Deposit date: | 2023-01-22 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3.45 Å) | Cite: | Neck and capsid architecture of the robust Agrobacterium phage Milano. Commun Biol, 6, 2023
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6YJZ
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![BU of 6yjz by Molmil](/molmil-images/mine/6yjz) | |