Experiment: 2N99

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-99% 13C; U-99% 15N] SLURP	95% H2O/5% D2O/5% dioxane-d6	10	5.0	ambient	315
2	2D 1H-13C HSQC	0.5 mM [U-99% 13C; U-99% 15N] SLURP	95% H2O/5% D2O/5% dioxane-d6	10	5.0	ambient	315
3	3D HNCO	0.5 mM [U-99% 13C; U-99% 15N] SLURP	95% H2O/5% D2O/5% dioxane-d6	10	5.0	ambient	315
4	3D HNCA	0.5 mM [U-99% 13C; U-99% 15N] SLURP	95% H2O/5% D2O/5% dioxane-d6	10	5.0	ambient	315
5	3D HNCACB	0.5 mM [U-99% 13C; U-99% 15N] SLURP	95% H2O/5% D2O/5% dioxane-d6	10	5.0	ambient	315
6	3D HN(CO)CA	0.5 mM [U-99% 13C; U-99% 15N] SLURP	95% H2O/5% D2O/5% dioxane-d6	10	5.0	ambient	315
7	3D HCCH-TOCSY	0.5 mM [U-99% 13C; U-99% 15N] SLURP	95% H2O/5% D2O/5% dioxane-d6	10	5.0	ambient	315
8	3D HNHA	0.5 mM [U-99% 13C; U-99% 15N] SLURP	95% H2O/5% D2O/5% dioxane-d6	10	5.0	ambient	315
9	3D 1H-15N NOESY	0.5 mM [U-99% 13C; U-99% 15N] SLURP	95% H2O/5% D2O/5% dioxane-d6	10	5.0	ambient	315
10	3D 1H-13C NOESY aliphatic	0.5 mM [U-99% 13C; U-99% 15N] SLURP	95% H2O/5% D2O/5% dioxane-d6	10	5.0	ambient	315
11	3D 1H-15N TOCSY	0.5 mM [U-99% 13C; U-99% 15N] SLURP	95% H2O/5% D2O/5% dioxane-d6	10	5.0	ambient	315
12	3D HNHB	0.5 mM [U-99% 13C; U-99% 15N] SLURP	95% H2O/5% D2O/5% dioxane-d6	10	5.0	ambient	315

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

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	collection	TopSpin		Bruker Biospin
3	processing	TopSpin		Bruker Biospin
4	peak picking	CARA		Keller and Wuthrich
5	chemical shift assignment	CARA		Keller and Wuthrich
6	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
7	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.