Experiment: 2N90

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM protein, 40 mM [U-100% 2H] DPC, 20 mM potassium phosphate	95% H2O/5% D2O		5.9	ambient	318
2	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM protein, 40 mM [U-100% 2H] DPC, 20 mM potassium phosphate	95% H2O/5% D2O		5.9	ambient	318
3	3D HNCO	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM protein, 40 mM [U-100% 2H] DPC, 20 mM potassium phosphate	95% H2O/5% D2O		5.9	ambient	318
4	3D HNCA	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM protein, 40 mM [U-100% 2H] DPC, 20 mM potassium phosphate	95% H2O/5% D2O		5.9	ambient	318
5	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM protein, 40 mM [U-100% 2H] DPC, 20 mM potassium phosphate	95% H2O/5% D2O		5.9	ambient	318
6	3D HNHA	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM protein, 40 mM [U-100% 2H] DPC, 20 mM potassium phosphate	95% H2O/5% D2O		5.9	ambient	318
7	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM protein, 40 mM [U-100% 2H] DPC, 20 mM potassium phosphate	95% H2O/5% D2O		5.9	ambient	318
8	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM protein, 40 mM [U-100% 2H] DPC, 20 mM potassium phosphate	95% H2O/5% D2O		5.9	ambient	318
9	3D HN(CO)CA	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM protein, 40 mM [U-100% 2H] DPC, 20 mM potassium phosphate	95% H2O/5% D2O		5.9	ambient	318

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

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
3	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
5	visualization	MOLMOL		Koradi, Billeter and Wuthrich
6	chemical shift assignment	CARA		Keller and Wuthrich
7	data analysis	CARA		Keller and Wuthrich
8	peak picking	CARA		Keller 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.