Author results

5A90
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100K NEUTRON LIGAND FREE: EXPLORING THE MECHANISM OF BETA-LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY
Descriptor:BETA-LACTAMASE CTX-M-97
Authors:Vandavasi, V.G., Weiss, K.L., Cooper, J.B., Erskine, P.T., Tomanicek, S.J., Ostermann, A., Schrader, T.E., Ginell, S.L., Coates, L.
Deposit date:2015-07-17
Release date:2015-12-16
Last modified:2017-03-22
Method:NEUTRON DIFFRACTION (1.7 Å)
Cite:Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
5A91
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15K X-RAY LIGAND FREE: EXPLORING THE MECHANISM OF BETA-LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY
Descriptor:SULFATE ION
Authors:Vandavasi, V.G., Weiss, K.L., Cooper, J.B., Erskine, P.T., Tomanicek, S.J., Ostermann, A., Schrader, T.E., Ginell, S.L., Coates, L.
Deposit date:2015-07-17
Release date:2015-12-16
Last modified:2016-01-27
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
5A92
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15K X-RAY STRUCTURE WITH CEFOTAXIME: EXPLORING THE MECHANISM OF BETA- LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY
Descriptor:BETA-LACTAMASE CTX-M-97, SULFATE ION, CEFOTAXIME, ...
Authors:Vandavasi, V.G., Weiss, K.L., Cooper, J.B., Erskine, P.T., Tomanicek, S.J., Ostermann, A., Schrader, T.E., Ginell, S.L., Coates, L.
Deposit date:2015-07-17
Release date:2015-12-16
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
5A93
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293K JOINT X-RAY NEUTRON WITH CEFOTAXIME: EXPLORING THE MECHANISM OF BETA-LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY
Descriptor:BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ...
Authors:Vandavasi, V.G., Weiss, K.L., Cooper, J.B., Erskine, P.T., Tomanicek, S.J., Ostermann, A., Schrader, T.E., Ginell, S.L., Coates, L.
Deposit date:2015-07-17
Release date:2015-12-16
Last modified:2018-11-14
Method:NEUTRON DIFFRACTION (1.598 Å), X-RAY DIFFRACTION
Cite:Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
4C3Q
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NEUTRON STRUCTURE OF A PERDEUTERATED TOHO-1 R274N R276N DOUBLE MUTANT BETA-LACTAMASE IN COMPLEX WITH A FULLY DEUTERATED BORONIC ACID (BZB) AT 100K
Descriptor:BETA-LACTAMASE TOHO-1, BENZO[B]THIOPHENE-2-BORONIC ACID
Authors:Coates, L., Tomanicek, S.J., Schrader, T., Weiss, K.L., Ng, J.D., Ostermann, A.
Deposit date:2013-08-26
Release date:2014-07-09
Last modified:2017-03-22
Method:NEUTRON DIFFRACTION (2.2 Å)
Cite:Cryogenic Neutron Protein Crystallography: Routine Methods and Potential Benefits
J.Appl.Crystallogr., 47, 2014
4BD0
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X-RAY STRUCTURE OF A PERDEUTERATED TOHO-1 R274N R276N DOUBLE MUTANT BETA-LACTAMASE IN COMPLEX WITH A FULLY DEUTERATED BORONIC ACID (BZB)
Descriptor:BETA-LACTAMASE TOHO-1, BENZO[B]THIOPHENE-2-BORONIC ACID, SULFATE ION
Authors:Tomanicek, S.J., Weiss, K.L., Standaert, R.F., Ostermann, A., Schrader, T.E., Ng, J.D., Coates, L.
Deposit date:2012-10-04
Release date:2013-01-09
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (1.207 Å)
Cite:Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction.
J.Biol.Chem., 288, 2013
4BD1
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NEUTRON STRUCTURE OF A PERDEUTERATED TOHO-1 R274N R276N DOUBLE MUTANT BETA-LACTAMASE IN COMPLEX WITH A FULLY DEUTERATED BORONIC ACID (BZB)
Descriptor:TOHO-1 BETA-LACTAMASE, BENZO[B]THIOPHENE-2-BORONIC ACID
Authors:Tomanicek, S.J., Weiss, K.L., Standaert, R.F., Ostermann, A., Schrader, T.E., Ng, J.D., Coates, L.
Deposit date:2012-10-04
Release date:2013-01-16
Last modified:2017-03-22
Method:NEUTRON DIFFRACTION (2.002 Å)
Cite:Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction.
J.Biol.Chem., 288, 2013
3Q4W
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THE STRUCTURE OF ARCHAEAL INORGANIC PYROPHOSPHATASE IN COMPLEX WITH SUBSTRATE
Descriptor:Tt-IPPase, CALCIUM ION, PYROPHOSPHATE 2-, ...
Authors:Hughes, R.C., Meehan, E.J., Coates, L., Ng, J.D.
Deposit date:2010-12-24
Release date:2012-01-04
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.441 Å)
Cite:Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction.
Acta Crystallogr.,Sect.F, 68, 2012
3Q46
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MAGNESIUM ACTIVATED INORGANIC PYROPHOSPHATASE FROM THERMOCOCCUS THIOREDUCENS BOUND TO HYDROLYZED PRODUCT AT 0.99 ANGSTROM RESOLUTION
Descriptor:Tt-IPPase, PHOSPHATE ION, MAGNESIUM ION, ...
Authors:Hughes, R.C., Coates, L., Meehan, E.J., Ng, J.D.
Deposit date:2010-12-23
Release date:2012-01-04
Last modified:2014-09-17
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction.
Acta Crystallogr.,Sect.F, 68, 2012
3Q3L
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THE NEUTRON CRYSTALLOGRAPHIC STRUCTURE OF INORGANIC PYROPHOSPHATASE FROM THERMOCOCCUS THIOREDUCENS
Descriptor:Tt-IPPase, CALCIUM ION
Authors:Hughes, R.C., Coates, L., Blakeley, M.P., Tomanicek, S.J., Meehan, E.J., Garcia-Ruiz, J.M., Ng, J.D.
Deposit date:2010-12-22
Release date:2012-02-08
Last modified:2018-04-25
Method:NEUTRON DIFFRACTION (2.5 Å)
Cite:Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction.
Acta Crystallogr.,Sect.F, 68, 2012
2XQZ
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NEUTRON STRUCTURE OF THE PERDEUTERATED TOHO-1 R274N R276N DOUBLE MUTANT BETA-LACTAMASE
Descriptor:BETA-LACTAMSE TOHO-1
Authors:Tomanicek, S.J., Wang, K.K., Weiss, K.L., Blakeley, M.P., Cooper, J., Chen, Y., Coates, L.
Deposit date:2010-09-08
Release date:2010-12-22
Last modified:2018-01-31
Method:NEUTRON DIFFRACTION (2.1 Å)
Cite:The Active Site Protonation States of Perdeuterated Toho-1 Beta-Lactamase Determined by Neutron Diffraction Support a Role for Glu166 as the General Base in Acylation.
FEBS Lett., 585, 2011
2XR0
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ROOM TEMPERATURE X-RAY STRUCTURE OF THE PERDEUTERATED TOHO-1 R274N R276N DOUBLE MUTANT BETA-LACTAMASE
Descriptor:TOHO-1 BETA-LACTAMASE, SULFATE ION
Authors:Tomanicek, S.J., Wang, K.K., Weiss, K.L., Blakeley, M.P., Cooper, J., Chen, Y., Coates, L.
Deposit date:2010-09-08
Release date:2010-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The Active Site Protonation States of Perdeuterated Toho-1 Beta-Lactamase Determined by Neutron Diffraction Support a Role for Glu166 as the General Base in Acylation.
FEBS Lett., 585, 2011
2X7V
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CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA ENDONUCLEASE IV IN THE PRESENCE OF ZINC
Descriptor:PROBABLE ENDONUCLEASE 4, ZINC ION
Authors:Tomanicek, S.J., Hughes, R.C., Ng, J.D., Coates, L.
Deposit date:2010-03-03
Release date:2010-09-08
Last modified:2012-04-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of the Endonuclease Iv Homologue from Thermotoga Maritima in the Presence of Active-Site Divalent Metal Ions
Acta Crystallogr.,Sect.F, 66, 2010
2X7W
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CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA ENDONUCLEASE IV IN THE PRESENCE OF CADMIUM AND ZINC
Descriptor:PROBABLE ENDONUCLEASE 4, ZINC ION, CADMIUM ION, ...
Authors:Tomanicek, S.J., Hughes, R.C., Ng, J.D., Coates, L.
Deposit date:2010-03-03
Release date:2010-09-08
Last modified:2012-04-18
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Structure of the Endonuclease Iv Homologue from Thermotoga Maritima in the Presence of Active-Site Divalent Metal Ions
Acta Crystallogr.,Sect.F, 66, 2010
2WYX
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NEUTRON STRUCTURE OF A CLASS A BETA-LACTAMASE TOHO-1 E166A R274N R276N TRIPLE MUTANT
Descriptor:BETA-LACTAMSE TOHO-1
Authors:Tomanicek, S.J., Blakeley, M.P., Cooper, J., Chen, Y., Afonine, P., Coates, L.
Deposit date:2009-11-20
Release date:2010-01-12
Last modified:2018-05-09
Method:NEUTRON DIFFRACTION (2.1 Å)
Cite:Neutron Diffraction Studies of a Class a Beta-Lactamase Toho-1 E166A R274N R276N Triple Mutant
J.Mol.Biol., 396, 2010
3KGG
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X-RAY STRUCTURE OF PERDEUTERATED DIISOPROPYL FLUOROPHOSPHATASE (DFPASE): PERDEUTERATION OF PROTEINS FOR NEUTRON DIFFRACTION
Descriptor:Diisopropyl-fluorophosphatase, CALCIUM ION
Authors:Blum, M.-M., Tomanicek, S.J., John, H., Hanson, B.L., terjans, H.R., Schoenborn, B.P., Langan, P., Chen, J.C.-H.
Deposit date:2009-10-29
Release date:2010-04-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:X-ray structure of perdeuterated diisopropyl fluorophosphatase (DFPase): perdeuteration of proteins for neutron diffraction.
Acta Crystallogr.,Sect.F, 66, 2010
3H8J
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NATIVE T4 RNASE H IN THE ABSENCE OF DIVALENT METAL IONS
Descriptor:Ribonuclease H, SODIUM ION, SULFATE ION
Authors:Tomanicek, S.J., Mueser, T.C.
Deposit date:2009-04-29
Release date:2010-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Additional Order Appears in the Absence of Metals in a FEN-1 protein: Structural Analysis of Magnesium Binding to Bacteriophage T4 RNaseH
To be Published
3H8S
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STRUCTURE OF D19N T4 RNASE H IN THE PRESENCE OF DIVALENT MAGNESIUM
Descriptor:Ribonuclease H, MAGNESIUM ION
Authors:Tomanicek, S.J., Mueser, T.C.
Deposit date:2009-04-29
Release date:2010-05-12
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Additional Order Appears in the Absence of Metals in a FEN-1 protein: Structural Analysis of Magnesium Binding to Bacteriophage T4 RNaseH
To be Published
3H8W
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STRUCTURE OF D132N T4 RNASE H IN THE PRESENCE OF DIVALENT MAGNESIUM
Descriptor:Ribonuclease H
Authors:Tomanicek, S.J., Mueser, T.C.
Deposit date:2009-04-29
Release date:2010-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Additional Order Appears in the Absence of Metals in a FEN-1 protein: Structural Analysis of Magnesium Binding to Bacteriophage T4 RNaseH
TO BE PUBLISHED
3H7I
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STRUCTURE OF THE METAL-FREE D132N T4 RNASE H
Descriptor:Ribonuclease H, SULFATE ION
Authors:Tomanicek, S.J., Mueser, T.C.
Deposit date:2009-04-27
Release date:2010-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.502 Å)
Cite:Additional Order Appears in the Absence of Metals in a FEN-1 protein: Structural Analysis of Magnesium Binding to Bacteriophage T4 RNaseH
To be Published
2JJI
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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:2018-04-04
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
2JJJ
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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:2013-09-25
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
2IHN
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CO-CRYSTAL OF BACTERIOPHAGE T4 RNASE H WITH A FORK DNA SUBSTRATE
Descriptor:5'-D(*CP*TP*AP*AP*CP*TP*TP*TP*GP*AP*GP*GP*CP*AP*GP*AP*CP*C)-3', 5'-D(*GP*GP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*TP*AP*GP*TP*CP*AP*A)-3', Ribonuclease H
Authors:Devos, J.M., Mueser, T.C.
Deposit date:2006-09-26
Release date:2007-08-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of bacteriophage T4 5' nuclease in complex with a branched DNA reveals how FEN-1 family nucleases bind their substrates.
J.Biol.Chem., 282, 2007