2K3I | pdb_00002k3i

Solution NMR structure of protein yiiS from Shigella flexneri. Northeast Structural Genomics Consortium target SfR90

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.1 mM [U-100% 13C; U-100% 15N] SfR90, 50 uM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
2	2D 1H-13C HSQC	1.1 mM [U-100% 13C; U-100% 15N] SfR90, 50 uM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
3	3D HNCO	1.1 mM [U-100% 13C; U-100% 15N] SfR90, 50 uM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
4	4,3 D GFT HNNACBCA	1.1 mM [U-100% 13C; U-100% 15N] SfR90, 50 uM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
5	4,3 D GFT CABCACONHN	1.1 mM [U-100% 13C; U-100% 15N] SfR90, 50 uM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
6	4,3D HABCABCONHN	1.1 mM [U-100% 13C; U-100% 15N] SfR90, 50 uM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
7	4,3D GFT HCCH COSY	1.1 mM [U-100% 13C; U-100% 15N] SfR90, 50 uM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
8	3D HCCH-COSY	1.1 mM [U-100% 13C; U-100% 15N] SfR90, 50 uM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
9	3D SimNOESY	1.1 mM [U-100% 13C; U-100% 15N] SfR90, 50 uM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
10	2D 1H-13C HSQC	1.02 mM [U-5% 13C; U-100% 15N] SfR90, 50 uM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750

NMR Refinement
Method	Details	Software
molecular dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
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	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
3	data analysis	XEASY		Bartels et al.
4	chemical shift assignment	XEASY		Bartels et al.
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	collection	VnmrJ		Varian
7	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
8	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
9	structure solution	PSVS		Bhattacharya and Montelione
10	structure solution	TALOS		Cornilescu, Delaglio and Bax

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 R01GM157729.