Experiment: 2JXC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCA	0.5-1 mM [U-99% 13C; U-99% 15N] EH2, 0.5-1 mM Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
2	3D HNCACB	0.5-1 mM [U-99% 13C; U-99% 15N] EH2, 0.5-1 mM Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
3	3D C(CO)NH	0.5-1 mM [U-99% 13C; U-99% 15N] EH2, 0.5-1 mM Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
4	3D CBCA(CO)NH	0.5-1 mM [U-99% 13C; U-99% 15N] EH2, 0.5-1 mM Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
5	3D 1H-15N NOESY	0.5-1 mM [U-99% 13C; U-99% 15N] EH2, 0.5-1 mM Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
6	3D 1H-13C NOESY	0.5-1 mM [U-99% 13C; U-99% 15N] EH2, 0.5-1 mM Stonin peptide, 2 mM CA	100% D2O	0.1	7.0	ambient	295
7	3D HCCH-TOCSY	0.5-1 mM [U-99% 13C; U-99% 15N] EH2, 0.5-1 mM Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
8	3D H(CCO)NH	0.5-1 mM [U-99% 13C; U-99% 15N] EH2, 0.5-1 mM Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
9	2D 1H-1H NOESY	0.6 mM EH2, 0.6 mM Stonin peptide, 2 mM CA	100% D2O	0.1	7.0	ambient	295
10	3D HNCA	0.5-1 mM EH2, 0.5-1 mM [U-99% 13C; U-99% 15N] Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
11	3D HNCACB	0.5-1 mM EH2, 0.5-1 mM [U-99% 13C; U-99% 15N] Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
12	3D CBCA(CO)NH	0.5-1 mM EH2, 0.5-1 mM [U-99% 13C; U-99% 15N] Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
13	3D C(CO)NH	0.5-1 mM EH2, 0.5-1 mM [U-99% 13C; U-99% 15N] Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
14	3D 1H-15N NOESY	0.5-1 mM EH2, 0.5-1 mM [U-99% 13C; U-99% 15N] Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
15	3D 1H-13C NOESY	0.5-1 mM EH2, 0.5-1 mM [U-99% 13C; U-99% 15N] Stonin peptide, 2 mM CA	100% D2O	0.1	7.0	ambient	295
16	3D HCCH-TOCSY	0.5-1 mM EH2, 0.5-1 mM [U-99% 13C; U-99% 15N] Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295
17	3D H(CCO)NH	0.5-1 mM EH2, 0.5-1 mM [U-99% 13C; U-99% 15N] Stonin peptide, 2 mM CA	93% H2O/7% D2O	0.1	7.0	ambient	295

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	AVANCE	800
3	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics		NMRView

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRView	5.0.4	Johnson, B.A. et al.
2	collection	TopSpin	1.3	Bruker Biospin
3	processing	NMRPipe		Delaglio, F. et al.
4	refinement	CNS	1.1	Brunger, A.T. et al.
5	structure solution	ARIA	1.2	Linge, J.P. et al.

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.