2KT8

Solution NMR structure of the CPE1231(468-535) protein from Clostridium perfringens, Northeast Structural Genomics Consortium Target CpR82B

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
2	2D 1H-13C HSQC_CT	1 mM [U-5% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
3	3D 1H-15N NOESY	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
4	3D 1H-13C NOESY	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
5	3D HNCO	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
6	3D HNCA	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
7	3D HNCACB	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
8	3D CBCA(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
9	3D HN(CO)CA	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
10	3D HBHA(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
11	3D H(CCO)NH	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
12	3D C(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
13	3D HCCH-TOCSY	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
14	3D HCCH-COSY	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298
15	3D HCCH-TOCSY	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	100% D2O	0.2	4.5	ambient	298
16	4D CC NOESY	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	100% D2O	0.2	4.5	ambient	298
17	2D 1H-15N HSQC_swN150ppm	1.0 mM [U-100% 13C; U-100% 15N] CPE1231(468-535) protein from Clostridium perfringens, 20 mM ammonium acetate, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	0.2	4.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	AVANCE III	850

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

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
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	2.1.4	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	refinement	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
11	autoassignment	PINE Server	1.0	Bahrami, A., Assadi, A., Markley, J. L. & Eghbalnia, H.
12	performs de novo protein structure prediction	Rosetta		David Baker

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.