Experiment: 2MLV

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.0 mM LsbB, 0.2 mM DSS, 50% H2O, 50% [U-99% 2H] TFE	trifluoroethanol/water			ambient	298
2	2D DQF-COSY	1.0 mM LsbB, 0.2 mM DSS, 50% H2O, 50% [U-99% 2H] TFE	trifluoroethanol/water			ambient	298
3	2D 1H-1H TOCSY	1.0 mM LsbB, 0.2 mM DSS, 50% H2O, 50% [U-99% 2H] TFE	trifluoroethanol/water			ambient	298
4	2D 1H-13C HSQC	1.0 mM LsbB, 0.2 mM DSS, 50% H2O, 50% [U-99% 2H] TFE	trifluoroethanol/water			ambient	298
5	2D 1H-1H NOESY	1.0 mM LsbB, 0.2 mM DSS, 50% H2O, 50% [U-99% 2H] TFE	trifluoroethanol/water			ambient	298
6	2D 1H-13C HMBC	1.0 mM LsbB, 0.2 mM DSS, 50% H2O, 50% [U-99% 2H] TFE	trifluoroethanol/water			ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

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	structure solution	CYANA	2.0	Guntert, Mumenthaler and Wuthrich
2	peak picking	SPARKY		Goddard
3	data analysis	TALOS	+	Cornilescu, Delaglio and Bax
4	chemical shift assignment	CARA		Keller and Wuthrich
5	collection	TOPSPIN	2.4	Bruker Biospin
6	refinement	CYANA		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.