Experiment: 2LRG

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, 50 mM sodium chloride, 95 mM H2O, 5 mM [U-99% 2H] D2O	95% H2O/5% D2O	0.08	6.0	ambient	298
2	4D APSY-HACANH	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 95 mM H2O, 5 mM [U-99% 2H] D2O	95% H2O/5% D2O	0.08	6.0	ambient	298
3	5D APSY-HACACONH	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 95 mM H2O, 5 mM [U-99% 2H] D2O	95% H2O/5% D2O	0.08	6.0	ambient	298
4	5D APSY-CBCACONH	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 95 mM H2O, 5 mM [U-99% 2H] D2O	95% H2O/5% D2O	0.08	6.0	ambient	298
5	3D 1H-15N NOESY	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 95 mM H2O, 5 mM [U-99% 2H] D2O	95% H2O/5% D2O	0.08	6.0	ambient	298
6	3D 1H-13C NOESY aliphatic	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 95 mM H2O, 5 mM [U-99% 2H] D2O	95% H2O/5% D2O	0.08	6.0	ambient	298
7	3D 1H-13C NOESY aromatic	1.2 mM [U-98% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 95 mM H2O, 5 mM [U-99% 2H] D2O	95% H2O/5% D2O	0.08	6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
molecular dynamics		TopSpin

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	collection	TopSpin	2.1	Bruker Biospin
2	processing	TopSpin	2.1	Bruker Biospin
3	data analysis	CARA		Keller and Wuthrich
4	chemical shift assignment	CARA		Keller and Wuthrich
5	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
7	refinement	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich
8	structure solution	UNIO		(Unio)-Herrmann and Wuthrich
9	chemical shift assignment	UNIO		(Unio)-Herrmann 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.