2JNA

Solution NMR Structure of Salmonella typhimurium LT2 Secreted Protein STM0082: Northeast Structural Genomics Consortium Target StR109

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.38 mM [U-100% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
2	2D 1H-13C HSQC aliphatic	1.38 mM [U-100% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
3	2D 1H-13C ct-HSQC aliphatic	1.38 mM [U-100% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
4	2D 1H-13C HSQC aromatic	1.38 mM [U-100% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
5	2D 1H-13C ct-HSQC aromatic	1.38 mM [U-100% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
6	3D HNCO	1.38 mM [U-100% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
7	GFT (4,3)D CABCA(CO)NHN	1.38 mM [U-100% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
8	GFT (4,3)D HNNCABCA	1.38 mM [U-100% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
9	GFT (4,3)D HABCAB(CO)NHN	1.38 mM [U-100% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
10	GFT (4,3)D HCCH-COSY aliphatic	1.38 mM [U-100% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
11	GFT (4,3)D HCCH-COSY aromatic	1.38 mM [U-100% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
12	3D 1H-13C/15N simNOESY	1.38 mM [U-100% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
13	3D 1H-13C X-filtered NOESY	1.2 mM [U-100% 13C, U-100% 15N] / nat. ab. mixture StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
14	2D 1H-13C 28ms ct-HSQC	1.8 mM [U-5% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15
15	2D 1H-13C 56ms ct-HSQC	1.8 mM [U-5% 13C, U-100% 15N] StR109 subunit, 100 mM sodium chloride, 100 mM DTT, 5 mM CaCl2, 20 mM MES, 0.02 % sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	115	6.5	AMBIENT	298.15

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750

NMR Refinement
Method	Details	Software
TORSION ANGLE DYNAMICS, explicit water bath refinement		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	collection	VNMR	6.1C	Varian
4	data analysis	XEASY	1.3.13	Bartels, Guntert, Billeter and Wuthrich
5	chemical shift assignment	AutoAssign	1.15.1	Zimmerman, Moseley, Kulikowski, Montelione
6	data analysis	CARA	1.5.5	Keller and Wuthrich
7	processing	PROSA	6.0.2	Guntert
8	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
9	structure solution	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read

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.