Experiment: 2K9K

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 13C; U-100% 15N] TonB2-CTD, 90 % D2O, 1 mM DSS, 10 mM H2O	90% H2O/10% D2O	100	7	AMBIENT	298
2	2D 1H-13C HSQC	0.5 mM [U-100% 13C; U-100% 15N] TonB2-CTD, 90 % D2O, 1 mM DSS, 10 mM H2O	90% H2O/10% D2O	100	7	AMBIENT	298
3	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] TonB2-CTD, 90 % D2O, 1 mM DSS, 10 mM H2O	90% H2O/10% D2O	100	7	AMBIENT	298
4	3D C(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] TonB2-CTD, 90 % D2O, 1 mM DSS, 10 mM H2O	90% H2O/10% D2O	100	7	AMBIENT	298
5	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] TonB2-CTD, 90 % D2O, 1 mM DSS, 10 mM H2O	90% H2O/10% D2O	100	7	AMBIENT	298
6	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] TonB2-CTD, 90 % D2O, 1 mM DSS, 10 mM H2O	90% H2O/10% D2O	100	7	AMBIENT	298
7	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] TonB2-CTD, 90 % D2O, 1 mM DSS, 10 mM H2O	90% H2O/10% D2O	100	7	AMBIENT	298
8	3D HBHA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] TonB2-CTD, 90 % D2O, 1 mM DSS, 10 mM H2O	90% H2O/10% D2O	100	7	AMBIENT	298
9	3D H(CCO)NH	0.5 mM [U-100% 13C; U-100% 15N] TonB2-CTD, 90 % D2O, 1 mM DSS, 10 mM H2O	90% H2O/10% D2O	100	7	AMBIENT	298
10	3D HN(CO)CA	0.5 mM [U-100% 13C; U-100% 15N] TonB2-CTD, 90 % D2O, 1 mM DSS, 10 mM H2O	90% H2O/10% D2O	100	7	AMBIENT	298
11	3D 1H-15N NOESY	0.5 mM [U-100% 13C; U-100% 15N] TonB2-CTD, 90 % D2O, 1 mM DSS, 10 mM H2O	90% H2O/10% D2O	100	7	AMBIENT	298
12	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] TonB2-CTD, 90 % D2O, 1 mM DSS, 10 mM H2O	90% H2O/10% D2O	100	7	AMBIENT	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

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 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	102.0	Guntert, Mumenthaler and Wuthrich
2	refinement	CYANA	102.0	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.