2KCD

Solution NMR structure of SSP0047 from Staphylococcus saprophyticus. Northeast Structural Genomics Consortium Target SyR6.

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, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
2	2D 1H-13C HSQC	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
3	3D 1H-15N NOESY	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
4	3D 1H-13C NOESY	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
5	4D 1H-13C NOESY	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, .3 mM [U-100% 13C; U-100% 15N] protein	100% D2O	100	6.5	ambient	273
6	3D HNCO	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
7	3D 1H-13C NOESY	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, .3 mM [U-100% 13C; U-100% 15N] protein	100% D2O	100	6.5	ambient	273
8	3D HNCA	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
9	3D HN(CO)CA	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
10	3D CBCA(CO)NH	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
11	3D HNCACB	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
12	3D C(CO)NH	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
13	3D HBHA(CO)NH	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
14	3D HCCH-TOCSY	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
15	3D HCCH-COSY	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
16	2D 1H-15N HSQC	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, .3 mM [U-100% 13C; U-100% 15N] protein	100% D2O	100	6.5	ambient	273
17	2D 1H-13C HSQC	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, .3 mM [U-100% 13C; U-100% 15N] protein	100% D2O	100	6.5	ambient	273
18	2D 1H-13C HSQC	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, 0.3 mM [U-5% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	6.5	ambient	273
19	3D CBCACOCAHA	20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide, .3 mM [U-100% 13C; U-100% 15N] protein	100% D2O	100	6.5	ambient	273

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750
3	Bruker	AVANCE III	850

NMR Refinement
Method	Details	Software
simulated annealing	NIH-Xplor-2.20 refinement with hydrogen bond PMF, radius of gyration, etc.	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	125
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	linux9	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	collection	VNMR	6.1C	Varian
3	collection	TopSpin	2.1	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	X-PLOR NIH	2.20	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.

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2KCD

Solution NMR structure of SSP0047 from Staphylococcus saprophyticus. Northeast Structural Genomics Consortium Target SyR6.