6X8R

Pharmacological characterisation and NMR structure of the novel mu-conotoxin SxIIIC, a potent irreversible NaV channel inhibitor

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	1 mg/mL SxIIIC	90% H2O/10% D2O		4	ambient	298	Bruker AVANCE III 600
2	2D 1H-1H NOESY	1 mg/mL SxIIIC	90% H2O/10% D2O		4	ambient	298	Bruker AVANCE III 600
3	2D 1H-15N HSQC	1 mg/mL SxIIIC	90% H2O/10% D2O		4	ambient	298	Bruker AVANCE III 600
4	2D 1H-1H TOCSY	1 mg/mL SxIIIC	100% D2O		4	ambient	298	Bruker AVANCE III 600
5	2D 1H-1H NOESY	1 mg/mL SxIIIC	100% D2O		4	ambient	298	Bruker AVANCE III 600
6	2D 1H-13C HSQC	1 mg/mL SxIIIC	100% D2O		4	ambient	298	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (1)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
3	data analysis	TopSpin		Bruker Biospin
4	peak picking	CcpNmr Analysis		CCPN
5	chemical shift assignment	CcpNmr Analysis		CCPN
6	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
7	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.