2KON

NMR solution structure of CV_2116 from Chromobacterium violaceum. Northeast Structural Genomics Consortium Target CvT4(1-82)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
2	2D 1H-13C HSQC	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
3	2D 1H-13C HSQC	0.8 mM CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
4	3D 1H-15N NOESY	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
5	3D 1H-13C NOESY	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
6	3D HNCO	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
7	3D HNCA	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
8	3D HNCACB	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
9	3D CBCA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
10	3D HN(CO)CA	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
11	3D HBHA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
12	3D C(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
13	3D HCCH-TOCSY	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
14	3D HCCH-COSY	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293
15	3D HCCH-TOCSY	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	100% D2O	0.2	7.0	ambient	293
16	4D CC NOESY	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	100% D2O	0.2	7.0	ambient	293
17	2D His-HMQC	0.8 mM [U-100% 13C; U-100% 15N] CV_2116, 10 mM TRIS, 300 mM sodium chloride, 10 uM zinc sulfate, 10 mM DTT, 1 mM benzamidine, 1x v/v inhibitor cocktail	90% H2O/10% D2O	0.2	7.0	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600
3	Varian	INOVA	750

NMR Refinement
Method	Details	Software
simulated annealing	Xplor-nih-2.20 with HBDB	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	150
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2008	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	collection	VNMR	6.1C	Varian
3	collection	TopSpin	2.1.3	Bruker Biospin
4	data analysis	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
5	structure solution	X-PLOR NIH	2.20	Schwieters, Kuszewski, Tjandra and Clore
6	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
7	data analysis	Sparky	3.113	Goddard
8	structure solution	PSVS	1.4	Bhattacharya and Montelione
9	chemical shift assignment	AutoAssign	2.30	Zimmerman, Moseley, Kulikowski and Montelione
10	structure solution	PdbStat	5.1	(PdbStat)-Roberto Tejero and Gaetano T. Montelione

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.