6D2N
 
 | | Beta Carbonic anhydrase in complex with a sulfonamide anion | | Descriptor: | Carbonic anhydrase, ZINC ION, sulfuric diamide | | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | | Deposit date: | 2018-04-13 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
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6N9Y
 | | Atomic structure of Non-Structural protein 1 of bluetongue virus | | Descriptor: | Non-structural protein 1 | | Authors: | Kerviel, A, Ge, P, Lai, M, Jih, J, Boyce, M, Zhang, X, Zhou, Z.H, Roy, P. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Atomic structure of the translation regulatory protein NS1 of bluetongue virus.
Nat Microbiol, 4, 2019
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8C1M
 | | Aurora A kinase in complex with TPX2-inhibitor 2 | | Descriptor: | 3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent
To Be Published
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8C1E
 | | Aurora A kinase in complex with TPX2-inhibitor 9 | | Descriptor: | 4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.798 Å) | | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent
To Be Published
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8C1I
 | | Aurora A kinase in complex with TPX2-inhibitor 10 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent
To Be Published
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8C1F
 | | Aurora A kinase in complex with TPX2-inhibitor 6 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.924 Å) | | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent
To Be Published
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8C1K
 | | Aurora A kinase in complex with TPX2-inhibitor CAM2602 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent
To Be Published
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8P8C
 | | HUMAN CD38 ECTODOMAIN BOUND TO COMPOUND 9-ADPR ADDUCT | | Descriptor: | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Rangel, V, Zebisch, M, Doyle, K.J, Burli, R.W. | | Deposit date: | 2023-05-31 | | Release date: | 2023-07-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | A Covalent Binding Mode of a Pyrazole-Based CD38 Inhibitor
Helv.Chim.Acta, 106, 2023
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6D2O
 | | Beta Carbonic anhydrase in complex with 4-methylimidazole | | Descriptor: | 4-METHYLIMIDAZOLE, Carbonic anhydrase, ZINC ION | | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | | Deposit date: | 2018-04-13 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
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6WX9
 | | SOX2 bound to Importin-alpha 5 | | Descriptor: | Importin subunit alpha-5, Transcription factor SOX-2 | | Authors: | Bikshapathi, J, Stewart, M, Forwood, J.K, Aragao, D, Roman, N. | | Deposit date: | 2020-05-10 | | Release date: | 2020-10-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for nuclear import selectivity of pioneer transcription factor SOX2.
Nat Commun, 12, 2021
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5J5Y
 | | Translation initiation factor 4E in complex with m2(7,2'O)GppCCl2ppG mRNA 5' cap analog | | Descriptor: | 2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate, Eukaryotic translation initiation factor 4E, GLYCEROL | | Authors: | Warminski, M, Nowak, E, Rydzik, A.M, Kowalska, J, Jemielity, J, Nowotny, M. | | Deposit date: | 2016-04-04 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | mRNA cap analogues substituted in the tetraphosphate chain with CX2: identification of O-to-CCl2 as the first bridging modification that confers resistance to decapping without impairing translation.
Nucleic Acids Res., 45, 2017
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8C1G
 | | Aurora A kinase in complex with TPX2-inhibitor 7 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent
To Be Published
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5W4K
 | | Crystal structure of the Thermus thermophilus 70S ribosome in complex with Klebsazolicin and bound to mRNA and A-, P- and E-site tRNAs at 2.7A resolution | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Metelev, M, Osterman, I.A, Ghilarov, D, Khabibullina, N.F, Yakimov, A, Shabalin, K, Utkina, I, Travin, D.Y, Komarova, E.S, Serebryakova, M, Artamonova, T, Khodorkovskii, M, Konevega, A.L, Sergiev, P.V, Severinov, K, Polikanov, Y.S. | | Deposit date: | 2017-06-12 | | Release date: | 2017-08-30 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Klebsazolicin inhibits 70S ribosome by obstructing the peptide exit tunnel.
Nat. Chem. Biol., 13, 2017
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6BMW
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP504 | | Descriptor: | 3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, ... | | Authors: | Stams, T, Fodor, M. | | Deposit date: | 2017-11-15 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
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8C58
 | | CpG specific M.MpeI methyltransferase crystallized in the presence of 5-hydroxycytosine and 5-methylcytosine containing dsDNA | | Descriptor: | CARBONATE ION, Cytosine-specific methyltransferase, DNA (5'-D(*CP*CP*AP*CP*AP*TP*GP*(5OC)P*GP*CP*TP*GP*AP*A)-3'), ... | | Authors: | Wojciechowski, M, Czapinska, H, Krwawicz, J, Rafalski, D, Bochtler, M. | | Deposit date: | 2023-01-06 | | Release date: | 2024-01-17 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Cytosine analogues as DNA methyltransferase substrates.
Nucleic Acids Res., 2024
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6O97
 | | Crystal structure of the Thermus thermophilus 70S ribosome in complex with propylamycin and bound to mRNA and A-, P-, and E-site tRNAs at 2.75A resolution | | Descriptor: | (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxyc yclohexyl 2-amino-2,4-dideoxy-4-propyl-alpha-D-glucopyranoside, 16S Ribosomal RNA, 23S Ribosomal RNA, ... | | Authors: | Matsushita, T, Sati, G.C, Kondasinghe, N, Pirrone, M.G, Kato, T, Waduge, P, Kumar, H.S, Sanchon, A.C, Dobosz-Bartoszek, M, Shcherbakov, D, Juhas, M, Hobbie, S.N, Schrepfer, T, Chow, C.S, Polikanov, Y.S, Schacht, J, Vasella, A, Bottger, E.C, Crich, D. | | Deposit date: | 2019-03-13 | | Release date: | 2019-04-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Design, Multigram Synthesis, and in Vitro and in Vivo Evaluation of Propylamycin: A Semisynthetic 4,5-Deoxystreptamine Class Aminoglycoside for the Treatment of Drug-Resistant Enterobacteriaceae and Other Gram-Negative Pathogens.
J. Am. Chem. Soc., 141, 2019
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8C59
 | | CpG specific M.MpeI methyltransferase crystallized in the presence of 5-bromocytosine (converted to 5mC) and 5-methylcytosine containing dsDNA | | Descriptor: | CARBONATE ION, CITRIC ACID, Cytosine-specific methyltransferase, ... | | Authors: | Wojciechowski, M, Czapinska, H, Krwawicz, J, Rafalski, D, Bochtler, M. | | Deposit date: | 2023-01-06 | | Release date: | 2024-01-17 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Cytosine analogues as DNA methyltransferase substrates.
Nucleic Acids Res., 2024
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1S73
 | | Crystal Structure of Mesopone Cytochrome c Peroxidase (R-isomer) [MpCcP-R] | | Descriptor: | Cytochrome c peroxidase, mitochondrial, FE-(4-MESOPORPHYRINONE)-R-ISOMER | | Authors: | Bhaskar, B, Immoos, C.E, Sulc, F, Choen, M.S, Farmer, P.J, Poulos, T.L. | | Deposit date: | 2004-01-28 | | Release date: | 2005-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Crystal structures of reduced, resting and NO-bound states of mesopone cytochorme c peroxidase (MpCcP) (R-isomer)
To be Published
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8C57
 | | CpG specific M.MpeI methyltransferase crystallized in the presence of 5,6-dihydro-5-azacytosine (converted to 5m-dhaC) and 5-methylcytosine containing dsDNA | | Descriptor: | CARBONATE ION, Cytosine-specific methyltransferase, DNA (5'-D(*CP*CP*AP*CP*AP*TP*GP*(5MA)P*GP*CP*TP*GP*AP*A)-3'), ... | | Authors: | Wojciechowski, M, Czapinska, H, Krwawicz, J, Rafalski, D, Bochtler, M. | | Deposit date: | 2023-01-06 | | Release date: | 2024-01-17 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Cytosine analogues as DNA methyltransferase substrates.
Nucleic Acids Res., 2024
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2UVQ
 | | Crystal structure of human uridine-cytidine kinase 1 in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, URIDINE-CYTIDINE KINASE 1 | | Authors: | Kosinska, U, Stenmark, P, Arrowsmith, C, Berglund, H, Busam, R, Collins, R, Edwards, A, Ericsson, U.B, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Hallberg, B.M, Holmberg Schiavone, L, Hogbom, M, Johansson, I, Karlberg, T, Kotenyova, T, Moche, M, Nilsson, M.E.P, Nyman, T, Ogg, D, Persson, C, Sagemark, J, Sundstrom, M, Uppenberg, J, Uppsten, M, Thorsell, A.G, Van Den Berg, S, Weigelt, J, Welin, M, Nordlund, P. | | Deposit date: | 2007-03-13 | | Release date: | 2007-03-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of Human Uridine-Cytidine Kinase 1
To be Published
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6BRB
 | | Novel non-antibody protein scaffold targeting CD40L | | Descriptor: | CD40 ligand, Tn3-like, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Oganesyan, V, Baca, M, Thisted, T, Grinberg, L, Wu, H, Dall'Acqua, W.F. | | Deposit date: | 2017-11-30 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | A CD40L-targeting protein reduces autoantibodies and improves disease activity in patients with autoimmunity.
Sci Transl Med, 11, 2019
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8C56
 | | CpG specific M.MpeI methyltransferase crystallized in the presence of 2'-deoxy-5-methylzebularine (5mZ) and 5-methylcytosine containing dsDNA | | Descriptor: | Cytosine-specific methyltransferase, DNA (5'-D(*CP*CP*AP*CP*AP*TP*GP*(5PY)P*GP*CP*TP*GP*AP*A)-3'), DNA (5'-D(*GP*TP*TP*CP*AP*GP*(5CM)P*GP*CP*AP*TP*GP*TP*G)-3'), ... | | Authors: | Wojciechowski, M, Czapinska, H, Krwawicz, J, Rafalski, D, Bochtler, M. | | Deposit date: | 2023-01-06 | | Release date: | 2024-01-17 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Cytosine analogues as DNA methyltransferase substrates.
Nucleic Acids Res., 2024
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1S69
 | | The X-ray structure of the cyanobacteria Synechocystis hemoglobin "cyanoglobin" with cyanide ligand | | Descriptor: | CITRATE ANION, CYANIDE ION, Cyanoglobin, ... | | Authors: | Trent III, J.T, Kundu, S, Hoy, J.A, Hargrove, M.S. | | Deposit date: | 2004-01-22 | | Release date: | 2004-09-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystallographic analysis of synechocystis cyanoglobin reveals the structural changes accompanying ligand binding in a hexacoordinate hemoglobin.
J.Mol.Biol., 341, 2004
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5FVF
 | | Room temperature structure of IrisFP determined by serial femtosecond crystallography. | | Descriptor: | AMMONIUM ION, Green to red photoconvertible GFP-like protein EosFP, SULFATE ION | | Authors: | Colletier, J.P, Gallat, F.X, Coquelle, N, Weik, M. | | Deposit date: | 2016-02-06 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Serial Femtosecond Crystallography and Ultrafast Absorption Spectroscopy of the Photoswitchable Fluorescent Protein Irisfp.
J.Phys.Chem.Lett., 7, 2016
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5DT3
 | | Aurora A Kinase in Complex with ATP in Space Group P6122 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, MAGNESIUM ION, ... | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-17 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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