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6B59
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BU of 6b59 by Molmil
Carbonic anhydrase II in complex with nitrogenous base-bearing benezenesulfonamide
Descriptor: 2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Lomelino, C.L, McKenna, R.M.
Deposit date:2017-09-28
Release date:2018-09-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.638 Å)
Cite:Discovery of New Sulfonamide Carbonic Anhydrase IX Inhibitors Incorporating Nitrogenous Bases.
ACS Med Chem Lett, 8, 2017
1DSN
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BU of 1dsn by Molmil
D60S N-TERMINAL LOBE HUMAN LACTOFERRIN
Descriptor: CARBONATE ION, FE (III) ION, LACTOFERRIN
Authors:Faber, H.R, Norris, G.E, Baker, E.N.
Deposit date:1995-12-13
Release date:1996-03-08
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Altered domain closure and iron binding in transferrins: the crystal structure of the Asp60Ser mutant of the amino-terminal half-molecule of human lactoferrin.
J.Mol.Biol., 256, 1996
5PHI
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BU of 5phi by Molmil
PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09480a
Descriptor: 1,2-ETHANEDIOL, 2-methyl-1~{H}-benzimidazole, Lysine-specific demethylase 4D, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.971 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
3H76
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BU of 3h76 by Molmil
Crystal structure of PqsD, a key enzyme in Pseudomonas aeruginosa quinolone signal biosynthesis pathway
Descriptor: PQS biosynthetic enzyme
Authors:Bera, A.K, Atanasova, V, Parsons, J.F.
Deposit date:2009-04-24
Release date:2009-09-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of PqsD, a Pseudomonas quinolone signal biosynthetic enzyme, in complex with anthranilate.
Biochemistry, 48, 2009
5PGU
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BU of 5pgu by Molmil
CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone
Descriptor: 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Sheriff, S.
Deposit date:2017-02-06
Release date:2017-11-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
5PHB
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BU of 5phb by Molmil
PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09447a
Descriptor: 1,2-ETHANEDIOL, 6-azanyl-3,4-dihydro-2~{H}-naphthalen-1-one, Lysine-specific demethylase 4D, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.338 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5POC
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BU of 5poc by Molmil
PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N11081a
Descriptor: 1,2-ETHANEDIOL, 7-bromo-1-methyl-6-nitroquinolin-2(1H)-one, Bromodomain-containing protein 1, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.478 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5POP
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BU of 5pop by Molmil
PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N10987a
Descriptor: 1,2-ETHANEDIOL, 1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one, Bromodomain-containing protein 1, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.579 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PP0
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BU of 5pp0 by Molmil
PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N11009a
Descriptor: 1,2-ETHANEDIOL, 2-amino-N-methylpyridine-3-carboxamide, Bromodomain-containing protein 1, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
1DT4
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BU of 1dt4 by Molmil
CRYSTAL STRUCTURE OF NOVA-1 KH3 K-HOMOLOGY RNA-BINDING DOMAIN
Descriptor: NEURO-ONCOLOGICAL VENTRAL ANTIGEN 1
Authors:Lewis, H.A, Chen, H, Edo, C, Buckanovich, R.J, Yang, Y.Y.L.
Deposit date:2000-01-11
Release date:2000-02-11
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structures of Nova-1 and Nova-2 K-homology RNA-binding domains.
Structure Fold.Des., 7, 1999
5PH5
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BU of 5ph5 by Molmil
PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09724a
Descriptor: 1,2-ETHANEDIOL, 4-bromo-1H-imidazole, Lysine-specific demethylase 4D, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.349 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PGX
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BU of 5pgx by Molmil
CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Descriptor: 2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Sheriff, S.
Deposit date:2017-02-06
Release date:2017-11-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
5PHL
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BU of 5phl by Molmil
PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09506a
Descriptor: 1,2-ETHANEDIOL, 5-chloro-1H-indole-2,3-dione, Lysine-specific demethylase 4D, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.141 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
4JNC
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BU of 4jnc by Molmil
Soluble Epoxide Hydrolase complexed with a carboxamide inhibitor
Descriptor: 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide, Bifunctional epoxide hydrolase 2
Authors:Shewchuk, L.M.
Deposit date:2013-03-15
Release date:2013-06-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Discovery of 1-(1,3,5-triazin-2-yl)piperidine-4-carboxamides as inhibitors of soluble epoxide hydrolase.
Bioorg.Med.Chem.Lett., 23, 2013
6BM2
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BU of 6bm2 by Molmil
Pol II elongation complex with an abasic lesion at i-1 position
Descriptor: DNA (5'-D(P*CP*AP*(3DR)P*CP*TP*CP*TP*TP*GP*AP*TP*G)-3'), DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11, ...
Authors:Wang, W, Wang, D.
Deposit date:2017-11-13
Release date:2018-02-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.403 Å)
Cite:Structural basis of transcriptional stalling and bypass of abasic DNA lesion by RNA polymerase II.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
3HOH
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BU of 3hoh by Molmil
RIBONUCLEASE T1 (THR93GLN MUTANT) COMPLEXED WITH 2'GMP
Descriptor: CALCIUM ION, GUANOSINE-2'-MONOPHOSPHATE, PROTEIN (RIBONUCLEASE T1)
Authors:Langhorst, U, Loris, R, Denisov, V.P, Doumen, J, Roose, P, Maes, D, Halle, B, Steyaert, J.
Deposit date:1998-09-11
Release date:1998-09-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Dissection of the structural and functional role of a conserved hydration site in RNase T1.
Protein Sci., 8, 1999
5PH0
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BU of 5ph0 by Molmil
PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09484a
Descriptor: 1,2-ETHANEDIOL, 2-(trifluoromethyl)-1H-benzimidazol-5-amine, Lysine-specific demethylase 4D, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.341 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PHM
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BU of 5phm by Molmil
PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09455a
Descriptor: 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, N-OXALYLGLYCINE, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.398 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
6VU0
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BU of 6vu0 by Molmil
CRYSTAL STRUCTURE OF THE C-TERMINAL DOMAIN OF ENZYME I OF THE BACTERIAL PHOSPHOTRANSFERASE SYSTEM FROM THE ESCHERICHIA COLI ENZYME
Descriptor: PEP-protein phosphotransferase system enzyme I, SULFATE ION
Authors:Stewart Jr, C.E.
Deposit date:2020-02-14
Release date:2020-06-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Hybrid Thermophilic/Mesophilic Enzymes Reveal a Role for Conformational Disorder in Regulation of Bacterial Enzyme I.
J.Mol.Biol., 432, 2020
5POE
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BU of 5poe by Molmil
PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N10188a and N07807b
Descriptor: 1,2-ETHANEDIOL, 1-methyl-4-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole, 6-amino-1-methylquinolin-2(1H)-one, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.518 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5POQ
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BU of 5poq by Molmil
PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N10974a
Descriptor: 1,2-ETHANEDIOL, 1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one, Bromodomain-containing protein 1, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PO8
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BU of 5po8 by Molmil
PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N07808b
Descriptor: 1,2-ETHANEDIOL, 6-amino-1-methyl-3,4-dihydroquinolin-2(1H)-one, Bromodomain-containing protein 1, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5POS
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BU of 5pos by Molmil
PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N10919a
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 1, N-[(4-methoxyphenyl)methyl]acetamide, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PH3
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BU of 5ph3 by Molmil
PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09575a
Descriptor: 1,2-ETHANEDIOL, 5,6-DIMETHYLBENZIMIDAZOLE, Lysine-specific demethylase 4D, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PHK
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BU of 5phk by Molmil
PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09720a
Descriptor: 1,2-ETHANEDIOL, BENZIMIDAZOLE, Lysine-specific demethylase 4D, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017

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