Experiment: 2NBG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303
2	2D 1H-13C HSQC	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303
3	3D CBCA(CO)NH	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303
4	3D HNCACB	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303
5	3D HNCA	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303
6	3D HNCO	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303
7	3D HNCACO	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303
8	3D 1H-15N TOCSY	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303
9	3D HBHA(CO)NH	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303
10	3D HCCH-TOCSY	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303
11	2D 1H-1H NOESY	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303
12	3D 1H-15N NOESY	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303
13	3D 1H-13C NOESY	0.15 mM [U-100% 13C; U-100% 15N] IF2-G3, 50 mM sodium phosphate, 100 mM potassium chloride, 2 % glycerol	95% H2O/5% D2O	0.1	6.5	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
molecular dynamics		NMRPipe

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	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	Sparky		Goddard
3	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
4	data analysis	TALOS		Cornilescu, Delaglio and Bax
5	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.