Experiment: 2KUA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3	95% H2O/5% D2O		6.7	ambient	303.15
2	2D 1H-13C HSQC	50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3	95% H2O/5% D2O		6.7	ambient	303.15
3	3D HNCACB	50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3	95% H2O/5% D2O		6.7	ambient	303.15
4	3D CBCA(CO)NH	50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3	95% H2O/5% D2O		6.7	ambient	303.15
5	3D HNCA	50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3	95% H2O/5% D2O		6.7	ambient	303.15
6	3D HN(CO)CA	50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3	95% H2O/5% D2O		6.7	ambient	303.15
7	3D 1H-15N NOESY	50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3	95% H2O/5% D2O		6.7	ambient	303.15
8	3D HCCH-TOCSY	50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3	95% H2O/5% D2O		6.7	ambient	303.15
9	3D 1H-13C NOESY	50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3	95% H2O/5% D2O		6.7	ambient	303.15
10	3D H(CCO)NH	50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3	95% H2O/5% D2O		6.7	ambient	303.15

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	AVANCE	500
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics	CYANA 2.1	CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	600
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
2	chemical shift assignment	XEASY		Bartels et al.
3	collection	TopSpin		Bruker Biospin
4	processing	TopSpin		Bruker Biospin
5	refinement	CYANA		Guntert, Mumenthaler 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.