2VS2
| Neutron diffraction structure of endothiapepsin in complex with a gem- diol inhibitor. | Descriptor: | ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide | Authors: | Coates, L, Tuan, H.-F, Tomanicek, S, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | Deposit date: | 2008-04-17 | Release date: | 2008-05-27 | Last modified: | 2023-11-15 | Method: | NEUTRON DIFFRACTION (2 Å) | Cite: | The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008
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3BYC
| Joint neutron and X-ray structure of diisopropyl fluorophosphatase. Deuterium occupancies are 1-Q, where Q is occupancy of H | Descriptor: | CALCIUM ION, Diisopropyl-fluorophosphatase | Authors: | Blum, M.-M, Mustyakimov, M, Ruterjans, H, Schoenborn, B.P, Langan, P, Chen, J.C.-H. | Deposit date: | 2008-01-15 | Release date: | 2009-01-27 | Last modified: | 2024-02-21 | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | Cite: | Rapid determination of hydrogen positions and protonation states of diisopropyl fluorophosphatase by joint neutron and X-ray diffraction refinement. Proc.Natl.Acad.Sci.Usa, 106, 2009
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3QBA
| Reintroducing Electrostatics into Macromolecular Crystallographic Refinement: Z-DNA (X-ray) | Descriptor: | Z-DNA | Authors: | Fenn, T.D, Schnieders, M.J, Mustyakimov, M, Wu, C, Langan, P, Pande, V.S, Brunger, A.T. | Deposit date: | 2011-01-12 | Release date: | 2011-03-02 | Last modified: | 2024-02-21 | Method: | NEUTRON DIFFRACTION (1.53 Å), X-RAY DIFFRACTION | Cite: | Reintroducing electrostatics into macromolecular crystallographic refinement: application to neutron crystallography and DNA hydration. Structure, 19, 2011
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2JJJ
| Endothiapepsin in complex with a gem-diol inhibitor. | Descriptor: | ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION | Authors: | Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | Deposit date: | 2008-04-09 | Release date: | 2008-05-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008
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2JJI
| Endothiapepsin in complex with a gem-diol inhibitor. | Descriptor: | ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION | Authors: | Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | Deposit date: | 2008-04-09 | Release date: | 2008-05-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008
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7JY2
| Z-DNA joint X-ray/Neutron | Descriptor: | Chains: A,B | Authors: | Harp, J.M, Coates, L, Egli, M. | Deposit date: | 2020-08-28 | Release date: | 2021-04-28 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.5 Å), X-RAY DIFFRACTION | Cite: | Water structure around a left-handed Z-DNA fragment analyzed by cryo neutron crystallography. Nucleic Acids Res., 49, 2021
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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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4XQW
| X-ray structure analysis of xylanase-N44E with MES at pH6.0 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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: | 2015-01-20 | 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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4XPV
| Neutron and X-ray structure analysis of xylanase: N44D at pH6 | Descriptor: | 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: | 2015-01-18 | Release date: | 2015-09-30 | Last modified: | 2023-09-27 | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | 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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4XQ4
| X-ray structure analysis of xylanase - N44D | Descriptor: | 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 (1.25 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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3QZA
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5TIS
| Room temperature XFEL structure of the native, doubly-illuminated photosystem II complex | 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: | Young, I.D, Ibrahim, M, Chatterjee, R, Gul, S, Fuller, F, Koroidov, S, Brewster, A.S, Tran, R, Alonso-Mori, R, Kroll, T, Michels-Clark, T, Laksmono, H, Sierra, R.G, Stan, C.A, Hussein, R, Zhang, M, Douthit, L, Kubin, M, de Lichtenberg, C, Pham, L.V, Nilsson, H, Cheah, M.H, Shevela, D, Saracini, C, Bean, M.A, Seuffert, I, Sokaras, D, Weng, T.-C, Pastor, E, Weninger, C, Fransson, T, Lassalle, L, Braeuer, P, Aller, P, Docker, P.T, Andi, B, Orville, A.M, Glownia, J.M, Nelson, S, Sikorski, M, Zhu, D, Hunter, M.S, Aquila, A, Koglin, J.E, Robinson, J, Liang, M, Boutet, S, Lyubimov, A.Y, Uervirojnangkoorn, M, Moriarty, N.W, Liebschner, D, Afonine, P.V, Watermann, D.G, Evans, G, Wernet, P, Dobbek, H, Weis, W.I, Brunger, A.T, Zwart, P.H, Adams, P.D, Zouni, A, Messinger, J, Bergmann, U, Sauter, N.K, Kern, J, Yachandra, V.K, Yano, J. | Deposit date: | 2016-10-03 | Release date: | 2016-11-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25000381 Å) | Cite: | Structure of photosystem II and substrate binding at room temperature. Nature, 540, 2016
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3CWH
| D-xylose Isomerase in complex with linear product, per-deuterated xylulose | Descriptor: | D-XYLULOSE, HYDROXIDE ION, MAGNESIUM ION, ... | Authors: | Kovalevsky, A.Y, Langan, P, Glusker, J.P. | Deposit date: | 2008-04-21 | Release date: | 2008-08-05 | Last modified: | 2023-08-30 | Method: | NEUTRON DIFFRACTION (2.2 Å) | Cite: | Hydrogen location in stages of an enzyme-catalyzed reaction: time-of-flight neutron structure of D-xylose isomerase with bound D-xylulose Biochemistry, 47, 2008
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4DUO
| Room-temperature X-ray structure of D-Xylose Isomerase in complex with 2Mg2+ ions and xylitol at pH 7.7 | Descriptor: | MAGNESIUM ION, Xylitol, Xylose isomerase | Authors: | Kovalevsky, A.Y, Hanson, L, Langan, P. | Deposit date: | 2012-02-22 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography. Acta Crystallogr.,Sect.D, 68, 2012
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4DVO
| Room-temperature joint X-ray/neutron structure of D-xylose isomerase in complex with 2Ni2+ and per-deuterated D-sorbitol at pH 5.9 | Descriptor: | NICKEL (II) ION, Xylose isomerase, sorbitol | Authors: | Kovalevsky, A.Y, Hanson, L, Langan, P. | Deposit date: | 2012-02-23 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography. Acta Crystallogr.,Sect.D, 68, 2012
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7Z3U
| Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, Calpeptin, ... | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | Deposit date: | 2022-03-02 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
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8A8L
| Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment | Descriptor: | 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole, Cytochrome P450 protein, GLYCEROL, ... | Authors: | Snee, M, Katariya, M, Levy, C. | Deposit date: | 2022-06-23 | Release date: | 2023-07-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment To Be Published
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3TMJ
| Joint X-ray/neutron structure of human carbonic anhydrase II at pH 7.8 | Descriptor: | Carbonic anhydrase 2, ZINC ION | Authors: | Fisher, Z. | Deposit date: | 2011-08-31 | Release date: | 2011-11-09 | Last modified: | 2023-09-13 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | Neutron Structure of Human Carbonic Anhydrase II: A Hydrogen-Bonded Water Network "Switch" Is Observed between pH 7.8 and 10.0. Biochemistry, 50, 2011
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3U7T
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5KAF
| RT XFEL structure of Photosystem II in the dark state at 3.0 A resolution | 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: | Young, I.D, Ibrahim, M, Chatterjee, R, Gul, S, Koroidov, S, Brewster, A.S, Tran, R, Alonso-Mori, R, Fuller, F, Kroll, T, Michels-Clark, T, Laksmono, H, Sierra, R.G, Stan, C.A, Saracini, C, Bean, M.A, Seuffert, I, Sokaras, D, Weng, T.-C, Hunter, M.S, Aquila, A, Koglin, J.E, Robinson, J, Liang, M, Boutet, S, Lyubimov, A.Y, Uervirojnangkoorn, M, Moriarty, N.W, Liebschner, D, Afonine, P.V, Waterman, D.G, Evans, G, Dobbek, H, Weis, W.I, Brunger, A.T, Zwart, P.H, Adams, P.D, Zouni, A, Messinger, J, Bergmann, U, Sauter, N.K, Kern, J, Yachandra, V.K, Yano, J. | Deposit date: | 2016-06-01 | Release date: | 2016-11-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.00001 Å) | Cite: | Structure of photosystem II and substrate binding at room temperature. Nature, 540, 2016
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5KAI
| NH3-bound RT XFEL structure of Photosystem II 500 ms after the 2nd illumination (2F) at 2.8 A resolution | 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: | Young, I.D, Ibrahim, M, Chatterjee, R, Gul, S, Koroidov, S, Brewster, A.S, Tran, R, Alonso-Mori, R, Fuller, F, Kroll, T, Michels-Clark, T, Laksmono, H, Sierra, R.G, Stan, C.A, Saracini, C, Bean, M.A, Seuffert, I, Sokaras, D, Weng, T.-C, Hunter, M.S, Aquila, A, Koglin, J.E, Robinson, J, Liang, M, Boutet, S, Lyubimov, A.Y, Uervirojnangkoorn, M, Moriarty, N.W, Liebschner, D, Afonine, P.V, Waterman, D.G, Evans, G, Dobbek, H, Weis, W.I, Brunger, A.T, Zwart, P.H, Adams, P.D, Zouni, A, Messinger, J, Bergmann, U, Sauter, N.K, Kern, J, Yachandra, V.K, Yano, J. | Deposit date: | 2016-06-01 | Release date: | 2016-11-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.80000925 Å) | Cite: | Structure of photosystem II and substrate binding at room temperature. Nature, 540, 2016
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4JEC
| Joint neutron and X-ray structure of per-deuterated HIV-1 protease in complex with clinical inhibitor amprenavir | Descriptor: | CHLORIDE ION, HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | Authors: | Kovalevsky, A.Y, Weber, I.T, Langan, P. | Deposit date: | 2013-02-26 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (2.01 Å), X-RAY DIFFRACTION | Cite: | Joint X-ray/Neutron Crystallographic Study of HIV-1 Protease with Clinical Inhibitor Amprenavir: Insights for Drug Design. J.Med.Chem., 56, 2013
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3QYS
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2INQ
| Neutron Crystal Structure of Escherichia coli Dihydrofolate Reductase Bound to the Anti-cancer drug, Methotrexate | Descriptor: | Dihydrofolate reductase, N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID | Authors: | Bennett, B.C, Langan, P.A, Coates, L, Schoenborn, B, Dealwis, C.G. | Deposit date: | 2006-10-08 | Release date: | 2007-02-06 | Last modified: | 2023-08-30 | Method: | NEUTRON DIFFRACTION (2.2 Å) | Cite: | Neutron diffraction studies of Escherichia coli dihydrofolate reductase complexed with methotrexate. Proc.Natl.Acad.Sci.Usa, 103, 2006
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5C6E
| Joint X-ray/neutron structure of equine cyanomet hemoglobin in R state | Descriptor: | CYANIDE ION, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Dajnowicz, S, Sean, S, Hanson, B.L, Fisher, S.Z, Langan, P, Kovalevsky, A.Y, Mueser, T.C. | Deposit date: | 2015-06-22 | Release date: | 2016-06-22 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | Cite: | Visualizing the Bohr effect in hemoglobin: neutron structure of equine cyanomethemoglobin in the R state and comparison with human deoxyhemoglobin in the T state. Acta Crystallogr D Struct Biol, 72, 2016
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