2GX1

Solution structure and alanine scan of a spider toxin that affects the activation of mammalian sodium channels

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D TOCSY	2.2mM Magi 5, 95% H2O, 5% D2O	95% H2O/5% D2O		4.5	AMBIENT	278
2	2D NOESY	2.2mM Magi 5, 95% H2O, 5% D2O	95% H2O/5% D2O		4.5	AMBIENT	278
3	DQF-COSY	2.2mM Magi 5, 95% H2O, 5% D2O	95% H2O/5% D2O		4.5	AMBIENT	278

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

NMR Refinement
Method	Details	Software
simulated annealing		XwinNMR

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

Additional NMR Experimental Information
Details	THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	XwinNMR	3.5	Bruker Biospin
2	processing	TopSpin	1.3	Bruker Biospin
3	data analysis	XEASY	1.3.13	Bartels
4	structure solution	CYANA	1.0.6	Hermann
5	refinement	XPLOR-NIH	2.9.3	Schwieters

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.