2L3A

Solution NMR structure of homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae Northeast Structural Genomics Consortium Target SpR104 .

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
2	2D 1H-13C HSQC_CT	1.2 mM [U-5% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
3	3D 1H-15N NOESY	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
4	3D 1H-13C NOESY	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
5	3D HNCO	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
6	3D HNCA	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
7	3D HNCACB	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
8	3D CBCA(CO)NH	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
9	3D HN(CO)CA	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
10	3D HBHA(CO)NH	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
11	3D H(CCO)NH	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
12	3D C(CO)NH	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
13	3D HCCH-TOCSY	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
14	3D HCCH-COSY	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
15	3D HCCH-TOCSY	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
16	4D CC NOESY	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
17	2D 1H-15N HSQC_swN150ppm	1.2 mM [U-100% 13C; U-100% 15N] homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293
18	3D edited/filtered 13C NOESY	1.2 mM (1) [U-100% 13C; U-100% 15N]; (2) natural abundance homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, 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	293

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

NMR Refinement
Method	Details	Software
simulated annealing	CNS	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	2.25	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	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.