Experiment: 2MLU

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, 200 mM [U-99% 2H] DPC	95% H2O/5% D2O			ambient	298
2	2D DQF-COSY	1.0 mM LsbB, 0.2 mM DSS, 200 mM [U-99% 2H] DPC	95% H2O/5% D2O			ambient	298
3	2D 1H-1H TOCSY	1.0 mM LsbB, 0.2 mM DSS, 200 mM [U-99% 2H] DPC	95% H2O/5% D2O			ambient	298
4	2D 1H-13C HSQC	1.0 mM LsbB, 0.2 mM DSS, 200 mM [U-99% 2H] DPC	95% H2O/5% D2O			ambient	298
5	2D 1H-1H NOESY	1.0 mM LsbB, 0.2 mM DSS, 200 mM [U-99% 2H] DPC	95% H2O/5% D2O			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		Guntert, Mumenthaler and Wuthrich
2	peak picking	Sparky		Goddard
3	collection	TopSpin	2.4	Bruker Biospin
4	chemical shift assignment	CARA		Keller and Wuthrich
5	data analysis	TALOS	+	Cornilescu, Delaglio and Bax
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.