2KP6

Solution NMR structure of protein CV0237 from Chromobacterium violaceum. Northeast Structural Genomics Consortium (NESG) target CvT1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
2	2D 1H-13C HSQC	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
3	3D CBCA(CO)NH (with NUS)	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
4	3D HBHA(CO)NH (with NUS)	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
5	3D HNCO (with NUS)	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
6	3D HNCA (with NUS)	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
7	3D 1H-15N NOESY (with NUS)	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
8	3D 1H-13C NOESY (aliph) (with NUS)	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
9	3D HCCH-TOCSY (HCH,aliph) (with NUS)	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
10	3D HCCH-TOCSY (CCH,aliph) (with NUS)	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
11	3D 1H-13C NOESY (arom) (with NUS)	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
12	3D HCCH-TOCSY (HCH.arom) (with NUS)	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
13	3D HCCH-TOCSY (CCH,arom) (with NUS)	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
14	2D HBCBCGCDHD	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
15	2D HBCBCGCDCEHE	0.4-0.7 mM [U-99% 13C; U-99% 15N] CV0237, 10 mM [U-99% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-99% 2H] DTT, 0.01 % sodium azide, 10 uM Zinc Sulfate, 1 x Roche inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	600
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
molecular dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	peak picking	Sparky		Goddard
4	processing (multidimensional decomposition)	MddNMR		Vlad Orekhov
5	chemical shift assignment	ABACUS		Alexander Lemak
6	data analysis	TALOS		Cornilescu, Delaglio and Bax
7	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.