Experiment: 2LSQ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC aliphatic	2 mM protein, 1 mM sodium azide, 20 mM [U-100% 2H] sodium acetate	100% D2O	22	5.5	ambient	303
2	2D 1H-13C HSQC aromatic	2 mM protein, 1 mM sodium azide, 20 mM [U-100% 2H] sodium acetate	100% D2O	22	5.5	ambient	303
3	2D DQF-COSY	2 mM protein, 1 mM sodium azide, 20 mM [U-100% 2H] sodium acetate	100% D2O	22	5.5	ambient	303
4	2D 1H-1H NOESY	2 mM protein, 1 mM sodium azide, 20 mM [U-100% 2H] sodium acetate	100% D2O	22	5.5	ambient	303
5	2D 1H-1H TOCSY	2 mM protein, 1 mM sodium azide, 20 mM [U-100% 2H] sodium acetate	100% D2O	22	5.5	ambient	303
6	2D 1H-1H NOESY	2 mM protein, 1 mM sodium azide, 20 mM [U-100% 2H] sodium acetate	90% H2O/10% D2O	22	5.5	ambient	303
7	2D 1H-1H TOCSY	2 mM protein, 1 mM sodium azide, 20 mM [U-100% 2H] sodium acetate	90% H2O/10% D2O	22	5.5	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DPX	500

NMR Refinement
Method	Details	Software
torsion angle dynamics		XwinNMR

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	1.3	Bruker Biospin
2	processing	XwinNMR	1.3	Bruker Biospin
3	chemical shift assignment	CARA	1.9.5	Keller and Wuthrich
4	peak picking	CARA	1.9.5	Keller and Wuthrich
5	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
6	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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.