2KRS

Solution NMR structure of SH3 domain from CPF_0587 (fragment 415-479) from Clostridium perfringens. Northeast Structural Genomics Consortium (NESG) Target CpR74A.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	298
2	2D 1H-13C HSQC	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	298
3	3D 1H-15N NOESY	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	298
4	3D 1H-13C NOESY aliph	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	298
5	3D HNCO	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	298
6	3D HN(CO)CA	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	298
7	3D CBCA(CO)NH	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	298
8	3D HNCACB	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	298
9	3D HBHA(CO)NH	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	298
10	3D HCCH-TOCSY	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	298
11	3D HCCH-COSY	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	298
12	3D HCCH-TOCSY	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	100% D2O	100	6.5	ambient	298
13	4D HCCH NOESY	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	100% D2O	100	6.5	ambient	298
14	3D 1H-13C NOESY arom	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	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	NIH-Xplor hbdb refinement	NMRPipe

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

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	data analysis	Sparky	3.113	Goddard
7	structure validation	PSVS	1.3	Bhattacharya and Montelione
8	chemical shift assignment	AutoAssign	2.3.0	Zimmerman, Moseley, Kulikowski and Montelione
9	data analysis	PdbStat	5.0	(PDBStat) R. Tejero, G.T. Montelione
10	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read

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.