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X-ray Structure of cAMP dependent protein kinase A in complex with high Na+ concentration, ADP and phosphorylated peptide pSP20
Descriptor:	ADENOSINE-5'-DIPHOSPHATE, SODIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:	Gerlits, O, Kovalevsky, A.
Deposit date:	2012-12-07
Release date:	2013-12-11
Last modified:	2014-05-28
Method:	X-RAY DIFFRACTION (1.87 Å)
Cite:	Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer. Biochemistry, 53, 2014

8EYP

Joint X-ray/neutron structure of Salmonella typhimurium tryptophan synthase internal aldimine from microgravity-grown crystal
Descriptor:	SODIUM ION, Tryptophan synthase alpha chain, Tryptophan synthase beta chain
Authors:	Drago, V.N, Kovalevsky, A, Blakeley, M.P, Forsyth, V.T, Mueser, T.C.
Deposit date:	2022-10-28
Release date:	2024-02-14
Last modified:	2024-05-08
Method:	NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
Cite:	Neutron diffraction from a microgravity-grown crystal reveals the active site hydrogens of the internal aldimine form of tryptophan synthase. Cell Rep Phys Sci, 5, 2024

7TX4

Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P21 crystal form)
Descriptor:	Papain-like protease nsp3
Authors:	Correy, G.J, Fraser, J.S, Kovalevsky, A.
Deposit date:	2022-02-07
Release date:	2022-02-23
Last modified:	2023-10-25
Method:	NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION
Cite:	The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022

7TX5

Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at 293 K (C2 crystal form)
Descriptor:	ADENOSINE-5-DIPHOSPHORIBOSE, Papain-like protease nsp3
Authors:	Correy, G.J, Fraser, J.S, Kovalevsky, A.
Deposit date:	2022-02-07
Release date:	2022-02-23
Last modified:	2023-10-25
Method:	NEUTRON DIFFRACTION (1.95 Å), X-RAY DIFFRACTION
Cite:	The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022

4HKL

Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A)
Descriptor:	Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:	Langan, P, Wan, Q, Coates, L, Kovalevsky, A.
Deposit date:	2012-10-15
Release date:	2014-01-08
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.1 Å)
Cite:	X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism. Acta Crystallogr.,Sect.D, 70, 2014

4HKO

Crystal Structures of Mutant Endo-beta-1,4-xylanase II (E177Q) in the apo form
Descriptor:	Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:	Langan, P, Wan, Q, Coates, L, Kovalevsky, A.
Deposit date:	2012-10-15
Release date:	2014-01-08
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.5 Å)
Cite:	X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism. Acta Crystallogr.,Sect.D, 70, 2014

4HK8

Crystal Structures of Mutant Endo- -1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A)
Descriptor:	CITRIC ACID, Endo-1,4-beta-xylanase 2, GLYCEROL, ...
Authors:	Langan, P, Wan, Q, Coates, L, Kovalevsky, A.
Deposit date:	2012-10-15
Release date:	2014-01-08
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.151 Å)
Cite:	X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism. Acta Crystallogr.,Sect.D, 70, 2014

4HK9

Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A)
Descriptor:	Endo-1,4-beta-xylanase 2, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose
Authors:	Langan, P, Wan, Q, Coates, L, Kovalevsky, A.
Deposit date:	2012-10-15
Release date:	2014-01-08
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.55 Å)
Cite:	X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism. Acta Crystallogr.,Sect.D, 70, 2014

4IAK

Low temperature X-ray structure of cAMP dependent protein kinase A in complex with high Sr2+ concentration, ADP and phosphorylated peptide pSP20
Descriptor:	ADENOSINE-5'-DIPHOSPHATE, CARBONATE ION, STRONTIUM ION, ...
Authors:	Gerlits, O, Kovalevsky, A.
Deposit date:	2012-12-06
Release date:	2013-06-12
Last modified:	2013-12-18
Method:	X-RAY DIFFRACTION (1.6 Å)
Cite:	Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013

4IAY

Room temperature X-ray Structure of cAMP dependent protein kinase A in complex with high Sr2+ concentration, ADP and phosphorylated peptide pSP20
Descriptor:	ADENOSINE-5'-DIPHOSPHATE, STRONTIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:	Gerlits, O, Kovalevsky, A.
Deposit date:	2012-12-07
Release date:	2013-06-12
Last modified:	2013-12-18
Method:	X-RAY DIFFRACTION (2 Å)
Cite:	Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013

4IAF

Room temperature X-ray Structure OF cAMP dependent protein kinase A in complex with high Mg2+ concentration, ADP and phosphorylated peptide pSP20
Descriptor:	ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:	Gerlits, O, Kovalevsky, A.
Deposit date:	2012-12-06
Release date:	2013-06-12
Last modified:	2013-12-18
Method:	X-RAY DIFFRACTION (2.2 Å)
Cite:	Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013

4IAC

X-RAY structure of cAMP dependent protein kinase A in complex with HIGH MG2+ concentration, AMP-PCP AND pseudo-substrate peptide SP20
Descriptor:	MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Peptide SP20, ...
Authors:	Gerlits, O, Kovalevsky, A.
Deposit date:	2012-12-06
Release date:	2013-06-12
Last modified:	2016-09-21
Method:	X-RAY DIFFRACTION (2.15 Å)
Cite:	Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013

4IAI

X-ray Structure of cAMP dependent protein kinase A in complex with high Ca2+ concentration, ADP and phosphorylated peptide pSP20
Descriptor:	ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, CARBONATE ION, ...
Authors:	Gerlits, O, Kovalevsky, A.
Deposit date:	2012-12-06
Release date:	2013-06-12
Last modified:	2013-12-18
Method:	X-RAY DIFFRACTION (1.55 Å)
Cite:	Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013

4IAD

Low temperature X-ray Structure OF cAMP dependent protein kinase A in complex with high Mg2+ concentration, ADP and phosphorylated peptide pSP20
Descriptor:	ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Phosphorylated peptide pSP20, ...
Authors:	Gerlits, O, Kovalevsky, A.
Deposit date:	2012-12-06
Release date:	2013-06-12
Last modified:	2016-09-21
Method:	X-RAY DIFFRACTION (1.9 Å)
Cite:	Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013

4IAZ

Structure of cAMP dependent protein kinase A in complex with high Ba2+ concentration, ADP and phosphorylated peptide pSP20
Descriptor:	ADENOSINE-5'-DIPHOSPHATE, BARIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:	Gerlits, O, Kovalevsky, A.
Deposit date:	2012-12-07
Release date:	2013-06-12
Last modified:	2013-12-18
Method:	X-RAY DIFFRACTION (1.85 Å)
Cite:	Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013

6MYB

Room-temperature structure of deuterated Tetdron (isomorph 1)
Descriptor:	Photoswitchable protein Tetdron
Authors:	Dajnowicz, S, Kovalevsky, A.
Deposit date:	2018-11-01
Release date:	2019-11-06
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (1.899 Å)
Cite:	Room-temperature in crystallo photo-induced deprotonation and tetramerization of photo-switchable protein Padron2.0 To Be Published

6MXW

Room-temperature structure of hydrogenated Tetdron (isomorph 1)
Descriptor:	Photoswitchable protein Tetdron
Authors:	Dajnowicz, S, Kovalevsky, A.
Deposit date:	2018-10-31
Release date:	2019-11-06
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (2.049 Å)
Cite:	Room-temperature in crystallo photo-induced deprotonation and tetramerization of photo-switchable protein Padron2.0 To Be Published

6MYC

Room-temperature structure of deuterated Tetdron (isomorph 2)
Descriptor:	Photoswitchable protein Tetdron
Authors:	Dajnowicz, S, Kovalevsky, A.
Deposit date:	2018-11-01
Release date:	2019-11-06
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (2.396 Å)
Cite:	Room-temperature in crystallo photo-induced deprotonation and tetramerization of photo-switchable protein Padron2.0 To Be Published

6O5V

Binary complex of native hAChE with oxime reactivator RS-170B
Descriptor:	4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium, Acetylcholinesterase, GLYCEROL, ...
Authors:	Gerlits, O, Kovalevsky, A, Radic, Z.
Deposit date:	2019-03-04
Release date:	2019-05-29
Last modified:	2023-10-11
Method:	X-RAY DIFFRACTION (2.152 Å)
Cite:	Productive reorientation of a bound oxime reactivator revealed in room temperature X-ray structures of native and VX-inhibited human acetylcholinesterase. J.Biol.Chem., 294, 2019

6O66

Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B
Descriptor:	4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium, Acetylcholinesterase, GLYCEROL
Authors:	Gerlits, O, Kovalevsky, A, Radic, Z.
Deposit date:	2019-03-05
Release date:	2019-05-29
Last modified:	2023-10-11
Method:	X-RAY DIFFRACTION (2.452 Å)
Cite:	Productive reorientation of a bound oxime reactivator revealed in room temperature X-ray structures of native and VX-inhibited human acetylcholinesterase. J.Biol.Chem., 294, 2019

6O4W

Binary complex of native hAChE with Donepezil
Descriptor:	1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE, Acetylcholinesterase, GLYCEROL, ...
Authors:	Gerlits, O, Kovalevsky, A, Radic, Z.
Deposit date:	2019-03-01
Release date:	2019-06-19
Last modified:	2023-10-11
Method:	X-RAY DIFFRACTION (2.35 Å)
Cite:	A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies. Chem.Biol.Interact., 309, 2019

6O52

Room temperature structure of binary complex of native hAChE with BW284c51
Descriptor:	4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM, Acetylcholinesterase
Authors:	Gerlits, O, Kovalevsky, A, Radic, Z.
Deposit date:	2019-03-01
Release date:	2019-06-19
Last modified:	2023-10-11
Method:	X-RAY DIFFRACTION (3.2 Å)
Cite:	A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies. Chem.Biol.Interact., 309, 2019

6O5R

Room temperature structure of binary complex of native hAChE with oxime reactivator RS-170B
Descriptor:	4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium, Acetylcholinesterase, CHLORIDE ION
Authors:	Gerlits, O, Kovalevsky, A, Radic, Z.
Deposit date:	2019-03-04
Release date:	2019-05-29
Last modified:	2023-10-11
Method:	X-RAY DIFFRACTION (2.8 Å)
Cite:	Productive reorientation of a bound oxime reactivator revealed in room temperature X-ray structures of native and VX-inhibited human acetylcholinesterase. J.Biol.Chem., 294, 2019

6O50

Binary complex of native hAChE with BW284c51
Descriptor:	4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM, Acetylcholinesterase, GLYCEROL, ...
Authors:	Gerlits, O, Kovalevsky, A, Radic, Z.
Deposit date:	2019-03-01
Release date:	2019-06-19
Last modified:	2023-10-11
Method:	X-RAY DIFFRACTION (2.352 Å)
Cite:	A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies. Chem.Biol.Interact., 309, 2019

6O4X

Binary complex of native hAChE with 9-aminoacridine
Descriptor:	9-AMINOACRIDINE, Acetylcholinesterase, GLYCEROL, ...
Authors:	Gerlits, O, Kovalevsky, A, Radic, Z.
Deposit date:	2019-03-01
Release date:	2019-06-19
Last modified:	2023-10-11
Method:	X-RAY DIFFRACTION (2.3 Å)
Cite:	A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies. Chem.Biol.Interact., 309, 2019

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