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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2GVE
 | | Time-of-Flight Neutron Diffraction Structure of D-Xylose Isomerase | | Descriptor: | COBALT (II) ION, Xylose isomerase | | Authors: | Katz, A.K, Li, X, Carrell, H.L, Hanson, B.L, Langan, P, Coates, L, Schoenborn, B.P, Glusker, J.P, Bunick, G.J. | | Deposit date: | 2006-05-02 | | Release date: | 2006-05-16 | | Last modified: | 2023-08-30 | | Method: | NEUTRON DIFFRACTION (2.2 Å) | | Cite: | Locating active-site hydrogen atoms in D-xylose isomerase: Time-of-flight neutron diffraction.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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3X2W
 | | Michaelis complex of cAMP-dependent Protein Kinase Catalytic Subunit | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CARBONATE ION, MAGNESIUM ION, ... | | Authors: | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | | Deposit date: | 2015-01-02 | | Release date: | 2015-12-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23, 2015
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3X2V
 | | Michaelis-like complex of cAMP-dependent Protein Kinase Catalytic Subunit | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CARBONATE ION, MAGNESIUM ION, ... | | Authors: | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | | Deposit date: | 2015-01-02 | | Release date: | 2015-12-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23, 2015
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3X2U
 | | Michaelis-like initial complex of cAMP-dependent Protein Kinase Catalytic Subunit. | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Substrate Peptide, ... | | Authors: | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | | Deposit date: | 2015-01-02 | | Release date: | 2015-12-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23, 2015
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3L45
 | | A Joint Neutron and X-ray structure of Oxidized Amicyanin | | Descriptor: | Amicyanin, COPPER (II) ION | | Authors: | Sukumar, N, Mathews, F.S, Langan, P, Davidson, V.L. | | Deposit date: | 2009-12-18 | | Release date: | 2010-04-28 | | Last modified: | 2023-09-13 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | A joint x-ray and neutron study on amicyanin reveals the role of protein dynamics in electron transfer.
Proc.Natl.Acad.Sci.USA, 107, 2010
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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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3QYS
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3QZA
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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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4DH5
 | | Room temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, ADP, Phosphate, and IP20 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Kovalevsky, A.Y, Langan, P. | | Deposit date: | 2012-01-27 | | Release date: | 2012-06-27 | | Last modified: | 2013-01-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity.
Acta Crystallogr.,Sect.D, 68, 2012
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5EB7
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5EB6
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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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4DH3
 | | Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, ATP and IP20 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Kovalevsky, A.Y, Langan, P. | | Deposit date: | 2012-01-27 | | Release date: | 2012-06-27 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity.
Acta Crystallogr.,Sect.D, 68, 2012
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4DH7
 | | Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, AMP-PNP and IP20' | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Kovalevsky, A.Y, Langan, P. | | Deposit date: | 2012-01-27 | | Release date: | 2012-06-27 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity.
Acta Crystallogr.,Sect.D, 68, 2012
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4DH1
 | | Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with low Mg2+, ATP and IP20 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Kovalevsky, A.Y, Langan, P. | | Deposit date: | 2012-01-27 | | Release date: | 2012-06-27 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity.
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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4DH8
 | | Room temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, AMP-PNP and IP20 | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Kovalevsky, A.Y, Langan, P. | | Deposit date: | 2012-01-27 | | Release date: | 2012-06-27 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity.
Acta Crystallogr.,Sect.D, 68, 2012
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5EJU
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5EXU
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5KMW
 | | TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex | | Descriptor: | Beta-lactamase Toho-1, OPEN FORM - PENICILLIN G, PENICILLIN G, ... | | Authors: | Coates, L, Langan, P.S, Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Ginell, S.L. | | Deposit date: | 2016-06-27 | | Release date: | 2017-03-01 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex
to be published
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5KSC
 | | E166A/R274N/R276N Toho-1 Beta-lactamase aztreonam acyl-enzyme intermediate | | Descriptor: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, Beta-lactamase Toho-1 | | Authors: | Vandavasi, V.G, Langan, P.S, Weiss, K, Parks, J.M, Cooper, J.B, Ginell, S.L, Coates, L. | | Deposit date: | 2016-07-08 | | Release date: | 2016-11-09 | | Last modified: | 2019-12-04 | | Method: | NEUTRON DIFFRACTION (2.1 Å) | | Cite: | Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate.
Antimicrob. Agents Chemother., 61, 2017
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3KBS
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3KBV
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