2KXY

Solution structure of SuR18C from Streptococcus thermophilus. Northeast Structural Genomics Consortium Target SuR18C

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298
2	2D 1H-13C HSQC	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298
3	3D CBCA(CO)NH	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298
4	3D HNCACB	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298
5	3D HNCO	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298
6	3D HBHA(CO)NH	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298
7	3D HCCH-TOCSY	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298
8	3D 1H-15N NOESY	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298
9	3D 1H-13C NOESY	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298
10	2D J-mod NH	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298
11	2D J-mod NCO	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298
12	2D J-mod NH	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298
13	2D J-mod NCO	0.935 mM [U-99% 13C; U-99% 15N] protein sur18c-1, 20 mM MES-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 100 mM DTT-5, 3 mM sodium azide-6	90% H2O/10% D2O	0.3	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	60
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ		Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard
5	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.