Experiment: 2KVT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.37 mM [U-100% 13C; U-100% 15N] ER244-6, 5 mM DTT-7, 100 mM sodium chloride-8, 10 mM TRIS-9, 10 mM NaN3-10	95% H2O/5% D2O	0.1	7.5	ambient	298
2	2D 1H-13C HSQC	1.37 mM [U-100% 13C; U-100% 15N] ER244-6, 5 mM DTT-7, 100 mM sodium chloride-8, 10 mM TRIS-9, 10 mM NaN3-10	95% H2O/5% D2O	0.1	7.5	ambient	298
3	3D HNCO	1.37 mM [U-100% 13C; U-100% 15N] ER244-6, 5 mM DTT-7, 100 mM sodium chloride-8, 10 mM TRIS-9, 10 mM NaN3-10	95% H2O/5% D2O	0.1	7.5	ambient	298
4	3D HNCACB	1.37 mM [U-100% 13C; U-100% 15N] ER244-6, 5 mM DTT-7, 100 mM sodium chloride-8, 10 mM TRIS-9, 10 mM NaN3-10	95% H2O/5% D2O	0.1	7.5	ambient	298
5	3D CBCA(CO)NH	1.37 mM [U-100% 13C; U-100% 15N] ER244-6, 5 mM DTT-7, 100 mM sodium chloride-8, 10 mM TRIS-9, 10 mM NaN3-10	95% H2O/5% D2O	0.1	7.5	ambient	298
6	3D HNCA	1.37 mM [U-100% 13C; U-100% 15N] ER244-6, 5 mM DTT-7, 100 mM sodium chloride-8, 10 mM TRIS-9, 10 mM NaN3-10	95% H2O/5% D2O	0.1	7.5	ambient	298
7	3D HCCH-TOCSY	1.37 mM [U-100% 13C; U-100% 15N] ER244-6, 5 mM DTT-7, 100 mM sodium chloride-8, 10 mM TRIS-9, 10 mM NaN3-10	95% H2O/5% D2O	0.1	7.5	ambient	298
8	3D HCCH-COSY	1.37 mM [U-100% 13C; U-100% 15N] ER244-6, 5 mM DTT-7, 100 mM sodium chloride-8, 10 mM TRIS-9, 10 mM NaN3-10	95% H2O/5% D2O	0.1	7.5	ambient	298
9	3D CCH-TOCSY	1.37 mM [U-100% 13C; U-100% 15N] ER244-6, 5 mM DTT-7, 100 mM sodium chloride-8, 10 mM TRIS-9, 10 mM NaN3-10	95% H2O/5% D2O	0.1	7.5	ambient	298
10	3D 1H-15N NOESY	1.37 mM [U-100% 13C; U-100% 15N] ER244-6, 5 mM DTT-7, 100 mM sodium chloride-8, 10 mM TRIS-9, 10 mM NaN3-10	95% H2O/5% D2O	0.1	7.5	ambient	298
11	3D 1H-13C aliphatic NOESY	1.37 mM [U-100% 13C; U-100% 15N] ER244-6, 5 mM DTT-7, 100 mM sodium chloride-8, 10 mM TRIS-9, 10 mM NaN3-10	95% H2O/5% D2O	0.1	7.5	ambient	298
12	3D 1H-13C aromatic NOESY	1.37 mM [U-100% 13C; U-100% 15N] ER244-6, 5 mM DTT-7, 100 mM sodium chloride-8, 10 mM TRIS-9, 10 mM NaN3-10	95% H2O/5% D2O	0.1	7.5	ambient	298
13	2D 1H-13C HSQC (high resolution)	1.00 mM [U-5% 13C; U-100% 15N] ER244-1, 5 mM DTT-2, 100 mM sodium chloride-3, 10 mM TRIS-4, 10 mM NaN3-5	95% H2O/5% D2O	0.1	7.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics, distance geometry, torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	peak picking	Sparky	3.110	Goddard
3	data analysis	Sparky	3.110	Goddard
4	chemical shift assignment	AutoAssign	2.2.1	Zimmerman, Moseley, Kulikowski and Montelione
5	structure solution	CYANA	3.1	Guntert, Mumenthaler and Wuthrich
6	processing	NMRPipe	2.3	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	structure solution	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
8	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
9	structure validation	PSVS	1.4	Bhattacharya and Montelione

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.