1MTQ

THREE-DIMENSIONAL SOLUTION STRUCTURE OF ALPHA-CONOTOXIN GID BY NMR SPECTROSCOPY

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D TOCSY	2.5mM peptide; 90% H2O, 10% D2O	90% H2O/10% D2O	0	2.8	ambient	287
2	2D NOESY	2.5mM peptide; 90% H2O, 10% D2O	90% H2O/10% D2O	0	2.8	ambient	287
3	DQF-COSY	2.5mM peptide; 90% H2O, 10% D2O	90% H2O/10% D2O	0	2.8	ambient	287
4	E-COSY	2.5mM peptide; 90% H2O, 10% D2O	90% H2O/10% D2O	0	2.8	ambient	287

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	750

NMR Refinement
Method	Details	Software
Initial structures were calculated using torsion angle dynamics and structures were refined in a water shell using cartesian dynamics.	the structures are based on a total of 183 NOE derived distance restraints, 15 dihedral angle restraints.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted, structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	16 (lowest energy)

Additional NMR Experimental Information
Details	This structure was determined using standard 2D homonuclear techniques.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	data analysis	XEASY	1.3.7	Xia and Bartels
3	structure solution	DYANA	1.5	Guentert
4	refinement	CNS	1.0	Brunger 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.