2KO6

Solution structure of protein sf3929 from Shigella flexneri 2a. Northeast Structural Genomics Consortium target SfR81/Ontario Center for Structural Proteomics Target sf3929

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] sf3929, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM zinc sulphate, 10 mM [U-100% 2H] DTT, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7	ambient	308
2	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] sf3929, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM zinc sulphate, 10 mM [U-100% 2H] DTT, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7	ambient	308
3	3D HBHA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] sf3929, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM zinc sulphate, 10 mM [U-100% 2H] DTT, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7	ambient	308
4	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] sf3929, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM zinc sulphate, 10 mM [U-100% 2H] DTT, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7	ambient	308
5	3D C(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] sf3929, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM zinc sulphate, 10 mM [U-100% 2H] DTT, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7	ambient	308
6	3D H(CCO)NH	0.5 mM [U-100% 13C; U-100% 15N] sf3929, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM zinc sulphate, 10 mM [U-100% 2H] DTT, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7	ambient	308
7	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] sf3929, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM zinc sulphate, 10 mM [U-100% 2H] DTT, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7	ambient	308
8	3D CCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] sf3929, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM zinc sulphate, 10 mM [U-100% 2H] DTT, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7	ambient	308
9	3D 1H-15N NOESY	0.5 mM [U-100% 13C; U-100% 15N] sf3929, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM zinc sulphate, 10 mM [U-100% 2H] DTT, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7	ambient	308
10	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] sf3929, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM zinc sulphate, 10 mM [U-100% 2H] DTT, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7	ambient	308
11	3D 1H-13C NOESY aromatic	0.5 mM [U-100% 13C; U-100% 15N] sf3929, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM zinc sulphate, 10 mM [U-100% 2H] DTT, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		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 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.3	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	processing	MDDGUI	1.0	Gutmanas and Arrowsmith
3	data analysis	Sparky	3.95	Goddard
4	peak picking	Sparky	3.95	Goddard
5	chemical shift assignment	FAWN	1.0	Lemak and Arrowsmith
6	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
7	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
8	nmr structure quality assessment	AutoStructure		Huang, Tejero, Powers and Montelione
9	nmr structure quality assessment	PSVS		Bhattacharya and Montelione

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.