Experiment: 2LO1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 5 mM sodium azide, 50 mM sodium chloride, 95 % H2O, 5 % D2O	95% H2O/5% D2O	0.080	6.0	ambient	298
2	4D HACANH APSY	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 5 mM sodium azide, 50 mM sodium chloride, 95 % H2O, 5 % D2O	95% H2O/5% D2O	0.080	6.0	ambient	298
3	5D HACACONH APSY	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 5 mM sodium azide, 50 mM sodium chloride, 95 % H2O, 5 % D2O	95% H2O/5% D2O	0.080	6.0	ambient	298
4	5D CBCACONH APSY	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 5 mM sodium azide, 50 mM sodium chloride, 95 % H2O, 5 % D2O	95% H2O/5% D2O	0.080	6.0	ambient	298
5	3D 1H-15N NOESY	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 5 mM sodium azide, 50 mM sodium chloride, 95 % H2O, 5 % D2O	95% H2O/5% D2O	0.080	6.0	ambient	298
6	3D 1H-13C NOESY aliphatic	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 5 mM sodium azide, 50 mM sodium chloride, 95 % H2O, 5 % D2O	95% H2O/5% D2O	0.080	6.0	ambient	298
7	3D 1H-13C NOESY aromatic	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 5 mM sodium azide, 50 mM sodium chloride, 95 % H2O, 5 % D2O	95% H2O/5% D2O	0.080	6.0	ambient	298

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

NMR Refinement
Method	Details	Software
molecular dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	3.0	Guntert P.
2	collection	TopSpin	2.1	Bruker
3	processing	TopSpin	2.1	Bruker
4	chemical shift assignment	CARA		Keller and Wuthrich
5	data analysis	CARA		Keller and Wuthrich
6	refinement	OPAL		Luginbuhl, Guntert, Billeter 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.