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4UUU
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BU of 4uuu by Molmil
1.7 A resolution structure of human cystathionine beta-synthase regulatory domain (del 516-525) in complex with SAM
Descriptor: 1,2-ETHANEDIOL, CYSTATHIONINE BETA-SYNTHASE, S-ADENOSYLMETHIONINE
Authors:Kopec, J, McCorvie, T.J, Fitzpatrick, F, Strain-Damerell, C, Froese, D.S, Tallant, C, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W.
Deposit date:2014-07-31
Release date:2014-08-13
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Inter-Domain Communication of Human Cystathionine Beta Synthase: Structural Basis of S-Adenosyl-L-Methionine Activation.
J.Biol.Chem., 289, 2014
4HAS
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BU of 4has by Molmil
Crystal structure of PX domain of human sorting nexin SNX27
Descriptor: 1,2-ETHANEDIOL, CITRIC ACID, Sorting nexin-27
Authors:Froese, D.S, Krojer, T, Strain-Damerell, C, Allerston, C, Kiyani, W, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Bountra, C, Edwards, A, Yue, W.W, Structural Genomics Consortium (SGC)
Deposit date:2012-09-27
Release date:2013-04-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Crystal structure of PX domain of human sorting nexin SNX27
To be Published
8R5J
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BU of 8r5j by Molmil
Crystal structure of MERS-CoV main protease
Descriptor: Non-structural protein 11
Authors:Balcomb, B.H, Fairhead, M, Koekemoer, L, Lithgo, R.M, Aschenbrenner, J.C, Chandran, A.V, Godoy, A.S, Lukacik, P, Marples, P.G, Mazzorana, M, Ni, X, Strain-Damerell, C, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Fearon, D, Walsh, M.A, von Delft, F.
Deposit date:2023-11-16
Release date:2023-12-06
Method:X-RAY DIFFRACTION (1.898 Å)
Cite:Crystal structure of MERS-CoV main protease
To Be Published
8RU5
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BU of 8ru5 by Molmil
ATPase family AAA domain containing 2 with crystallization epitope mutations V1022R:Q1027E
Descriptor: 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2
Authors:Fairhead, M, Strain-Damerell, C, Ye, M, Mackinnon, S.R, Pinkas, D, MacLean, E.M, Koekemoer, L, Damerell, D, Krojer, T, Arrowsmith, C.H, Edwards, A, Bountra, C, Yue, W, Burgess-Brown, N, Marsden, B, von Delft, F, Structural Genomics Consortium (SGC)
Deposit date:2024-01-30
Release date:2024-03-06
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:A fast, parallel method for efficiently exploring crystallization behaviour of large numbers of protein variants
To Be Published
8RU1
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BU of 8ru1 by Molmil
Chromatin remodeling regulator CECR2 with in crystallo disulfide bond
Descriptor: Chromatin remodeling regulator CECR2, GLYCEROL, SODIUM ION
Authors:Fairhead, M, Strain-Damerell, C, Ye, M, Mackinnon, S.R, Pinkas, D, MacLean, E.M, Koekemoer, L, Damerell, D, Krojer, T, Arrowsmith, C.H, Edwards, A, Bountra, C, Yue, W, Burgess-Brown, N, Marsden, B, von Delft, F, Structural Genomics Consortium (SGC)
Deposit date:2024-01-29
Release date:2024-03-06
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:A fast, parallel method for efficiently exploring crystallization behaviour of large numbers of protein variants
To Be Published
7AEG
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BU of 7aeg by Molmil
SARS-CoV-2 main protease in a covalent complex with SDZ 224015 derivative, compound 5
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide
Authors:Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A.
Deposit date:2020-09-17
Release date:2021-07-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Sci Rep, 11, 2021
7AEH
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BU of 7aeh by Molmil
SARS-CoV-2 main protease in a covalent complex with a pyridine derivative of ABT-957, compound 1
Descriptor: (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A.
Deposit date:2020-09-17
Release date:2021-07-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Sci Rep, 11, 2021
8B2T
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BU of 8b2t by Molmil
SARS-CoV-2 Main Protease (Mpro) in complex with nirmatrelvir alkyne
Descriptor: 3C-like proteinase nsp5, Nirmatrelvir (reacted form)
Authors:Owen, C.D, Crawshaw, A.D, Warren, A.J, Trincao, J, Zhao, Y, Brewitz, L, Malla, T.R, Salah, E, Petra, L, Strain-Damerell, C, Schofield, C.J, Walsh, M.A.
Deposit date:2022-09-14
Release date:2023-02-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.893 Å)
Cite:Alkyne Derivatives of SARS-CoV-2 Main Protease Inhibitors Including Nirmatrelvir Inhibit by Reacting Covalently with the Nucleophilic Cysteine.
J.Med.Chem., 66, 2023
2YPD
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BU of 2ypd by Molmil
Crystal structure of the Jumonji domain of human Jumonji domain containing 1C protein
Descriptor: 2-(ETHYLMERCURI-THIO)-BENZOIC ACID, PROBABLE JMJC DOMAIN-CONTAINING HISTONE DEMETHYLATION PROT EIN 2C, SODIUM ION
Authors:Vollmar, M, Johansson, C, Krojer, T, Berridge, G, Burgess-Brown, N, Strain-Damerell, C, Froese, S, Williams, E, Goubin, S, Coutandin, D, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.
Deposit date:2012-10-30
Release date:2012-12-12
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of the Jumonji Domain of Human Jumonji Domain Containing 1C Protein
To be Published
7Z59
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BU of 7z59 by Molmil
SARS-CoV-2 main protease (Mpro) covalently modified with a penicillin derivative
Descriptor: (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5
Authors:Owen, C.D, Malla, T.R, Brewitz, L, Lukacik, P, Strain-Damerell, C, Mikolajek, H, Muntean, D.G, Aslam, H, Salah, E, Tumber, A, Schofield, C.J, Walsh, M.A.
Deposit date:2022-03-08
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine.
J.Med.Chem., 65, 2022
4UEG
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BU of 4ueg by Molmil
Crystal structure of human glycogenin-2 catalytic domain
Descriptor: GLYCOGENIN-2, MAGNESIUM ION
Authors:Fairhead, M, Strain-Damerell, C, Krojer, T, Froese, D.S, Kopec, J, Nowak, R, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W.
Deposit date:2014-12-17
Release date:2014-12-24
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Crystal Structure of Human Glycogenin-2 Catalytic Domain
To be Published
4UYI
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BU of 4uyi by Molmil
Crystal structure of the BTB domain of human SLX4 (BTBD12)
Descriptor: STRUCTURE-SPECIFIC ENDONUCLEASE SUBUNIT SLX4
Authors:Pinkas, D.M, Sanvitale, C.E, Strain-Damerell, C, Fairhead, M, Wang, D, Tallant, C, Cooper, C.D.O, Sorrell, F.J, Kopec, J, Chaikuad, A, Fitzpatrick, F, Pike, A.C.W, Hozjan, V, Ying, Z, Roos, A.K, Savitsky, P, Bradley, A, Nowak, R, Filippakopoulos, P, Krojer, T, Burgess-Brown, N.A, Marsden, B.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2014-09-01
Release date:2014-10-01
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Crystal Structure of the Btb Domain of Human Slx4 (Btbd12)
To be Published
2YPS
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BU of 2yps by Molmil
Crystal structure of the PX domain of human sorting nexin 3
Descriptor: SORTING NEXIN-3
Authors:Canning, P, Kiyani, W, Froese, D.S, Krojer, T, Strain-Damerell, C, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Yue, W.W.
Deposit date:2012-10-31
Release date:2013-03-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of the Px Domain of Human Sorting Nexin 3
To be Published
5A3P
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BU of 5a3p by Molmil
Crystal structure of the catalytic domain of human PLU1 (JARID1B).
Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LYSINE-SPECIFIC DEMETHYLASE 5B, ...
Authors:Nowak, R, Srikannathasan, V, Johansson, C, Gileadi, C, Tallant, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U.
Deposit date:2015-06-02
Release date:2015-06-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.008 Å)
Cite:Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
4TWK
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BU of 4twk by Molmil
Crystal structure of human two pore domain potassium ion channel TREK1 (K2P2.1)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Octyl Glucose Neopentyl Glycol, ...
Authors:Pike, A.C.W, Dong, Y.Y, Tessitore, A, Goubin, S, Strain-Damerell, C, Mukhopadhyay, S, Kupinska, K, Wang, D, Chalk, R, Berridge, G, Grieben, M, Shrestha, L, Ang, J.H, Mackenzie, A, Quigley, A, Bushell, S.R, Shintre, C.A, Faust, B, Chu, A, Dong, L, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Burgess-Brown, N.A, Carpenter, E.P.
Deposit date:2014-06-30
Release date:2014-08-06
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of human two pore domain potassium ion channel TREK1 (K2P2.1)
To Be Published
5A1F
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BU of 5a1f by Molmil
Crystal structure of the catalytic domain of PLU1 in complex with N-oxalylglycine.
Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LYSINE-SPECIFIC DEMETHYLASE 5B, ...
Authors:Srikannathasan, V, Johansson, C, Strain-Damerell, C, Gileadi, C, Szykowska, A, Kupinska, K, Kopec, J, Krojer, T, Steuber, H, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U.
Deposit date:2015-04-29
Release date:2015-05-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
5A3T
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BU of 5a3t by Molmil
Crystal structure of human PLU-1 (JARID1B) in complex with KDM5-C49 (2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-oxoethyl)amino)methyl) isonicotinic acid).
Descriptor: 1,2-ETHANEDIOL, 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Srikannathasan, V, Johansson, C, Gileadi, C, Kopec, J, Strain-Damerell, C, Kupinska, K, BurgessBrown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U.
Deposit date:2015-06-02
Release date:2015-06-17
Last modified:2016-06-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
5A3W
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BU of 5a3w by Molmil
Crystal structure of human PLU-1 (JARID1B) in complex with Pyridine-2, 6-dicarboxylic Acid (PDCA)
Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LYSINE-SPECIFIC DEMETHYLASE 5B, ...
Authors:Srikannathasan, V, Johansson, C, Gileadi, C, Kopec, J, Strain-Damerell, C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U.
Deposit date:2015-06-03
Release date:2015-06-17
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
5L76
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BU of 5l76 by Molmil
Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in apo form)
Descriptor: 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, mitochondrial, ...
Authors:Kopec, J, Pena, I.A, Rembeza, E, Strain-Damerell, C, Chalk, R, Borkowska, O, Goubin, S, Velupillai, S, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Arruda, P, Yue, W.W.
Deposit date:2016-06-02
Release date:2017-05-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in apo form)
To Be Published
5MPO
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BU of 5mpo by Molmil
Crystal structure of human molybdopterin synthase complex
Descriptor: Molybdopterin synthase catalytic subunit, Molybdopterin synthase sulfur carrier subunit
Authors:Kopec, J, Bailey, H, Fitzpatrick, F, Strain-Damerell, C, Oberholzer, A.E, Williams, E, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W.
Deposit date:2016-12-16
Release date:2016-12-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Crystal structure of human molybdopterin synthase complex
To Be Published
6G4Q
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BU of 6g4q by Molmil
Structure of human ADP-forming succinyl-CoA ligase complex SUCLG1-SUCLA2
Descriptor: 1,2-ETHANEDIOL, Succinate--CoA ligase [ADP-forming] subunit beta, mitochondrial, ...
Authors:Bailey, H.J, Shrestha, L, Rembeza, E, Sorrell, F.J, Newman, J, Strain-Damerell, C, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W.
Deposit date:2018-03-28
Release date:2018-04-11
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Structure of human ADP-forming succinyl-CoA ligase complex SUCLG1-SUCLA2
To Be Published
6G8R
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BU of 6g8r by Molmil
SP140 PHD-Bromodomain complex with scFv
Descriptor: 1,2-ETHANEDIOL, Nuclear body protein SP140, ZINC ION, ...
Authors:Fairhead, M, Graslund, S, Strain-Damerell, C, Picaud, S.S, Pike, A.C.W, Pinkas, D.M, Wigren, E, Preger, C, Persson Lotsholm, H, Ossipova, E, Filippakopoulos, P, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Structural Genomics Consortium (SGC)
Deposit date:2018-04-09
Release date:2018-04-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:SP140 PHD-Bromodomain complex with scFv
To Be Published
6GQD
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BU of 6gqd by Molmil
Structure of human galactose-1-phosphate uridylyltransferase (GALT), with crystallization epitope mutations A21Y:A22T:T23P:R25L
Descriptor: 1,2-ETHANEDIOL, 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE, Galactose-1-phosphate uridylyltransferase, ...
Authors:Fairhead, M, Strain-Damerell, C, Kopec, J, Bezerra, G.A, Zhang, M, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W, Structural Genomics Consortium (SGC)
Deposit date:2018-06-07
Release date:2018-07-18
Method:X-RAY DIFFRACTION (1.523 Å)
Cite:Structure of human galactose-1-phosphate uridylyltransferase (GALT), with crystallization epitope mutations A21Y:A22T:T23P:R25L
To Be Published
4COO
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BU of 4coo by Molmil
Crystal structure of human cystathionine beta-synthase (delta516-525) at 2.0 angstrom resolution
Descriptor: 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ACETATE ION, ...
Authors:McCorvie, T.J, Kopec, J, Vollamar, M, Strain-Damerell, C, Bushell, S, Bradley, A, Tallant, C, Kiyani, W, Froese, D.S, Carpenter, E.S, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W.
Deposit date:2014-01-29
Release date:2014-03-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Inter-Domain Communication of Human Cystathionine Beta Synthase: Structural Basis of S-Adenosyl-L-Methionine Activation.
J.Biol.Chem., 289, 2014
7QT9
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BU of 7qt9 by Molmil
Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011584
Descriptor: DIMETHYL SULFOXIDE, N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide, Non-structural protein 6
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 (2.43 Å)
Cite:xia2.multiplex: a multi-crystal data-analysis pipeline.
Acta Crystallogr D Struct Biol, 78, 2022

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