2KXW

Structure of the C-domain Fragment of apo Calmodulin Bound to the IQ motif of Nav1.2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin, 1.5 mM Voltage-dependent Sodium Channel v 1.2	95% H2O/5% D2O	100	6.5	ambient	298
2	2D 1H-13C HSQC	1.5 mM Voltage-dependent Sodium Channel v 1.2, 1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin	100% D2O	100	6.5	ambient	298
3	3D CBCA(CO)NH	1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin, 1.5 mM Voltage-dependent Sodium Channel v 1.2	95% H2O/5% D2O	100	6.5	ambient	298
4	3D HNCO	1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin, 1.5 mM Voltage-dependent Sodium Channel v 1.2	95% H2O/5% D2O	100	6.5	ambient	298
5	3D HNCA	1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin, 1.5 mM Voltage-dependent Sodium Channel v 1.2	95% H2O/5% D2O	100	6.5	ambient	298
6	3D HNCACB	1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin, 1.5 mM Voltage-dependent Sodium Channel v 1.2	95% H2O/5% D2O	100	6.5	ambient	298
7	3D HBHA(CO)NH	1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin, 1.5 mM Voltage-dependent Sodium Channel v 1.2	95% H2O/5% D2O	100	6.5	ambient	298
8	3D HN(CO)CA	1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin, 1.5 mM Voltage-dependent Sodium Channel v 1.2	95% H2O/5% D2O	100	6.5	ambient	298
9	3D 1H-15N NOESY	1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin, 1.5 mM Voltage-dependent Sodium Channel v 1.2	95% H2O/5% D2O	100	6.5	ambient	298
10	3D 1H-13C NOESY	1.5 mM Voltage-dependent Sodium Channel v 1.2, 1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin	100% D2O	100	6.5	ambient	298
11	3D HCCH-TOCSY	1.5 mM Voltage-dependent Sodium Channel v 1.2, 1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin	100% D2O	100	6.5	ambient	298
12	2D 1H-1H TOCSY	1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin, 1.5 mM Voltage-dependent Sodium Channel v 1.2	95% H2O/5% D2O	100	6.5	ambient	298
13	2D 1H-1H TOCSY	1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin, 1.5 mM Voltage-dependent Sodium Channel v 1.2	95% H2O/5% D2O	100	6.5	ambient	298
14	2D 1H-1H NOESY	1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin, 1.5 mM Voltage-dependent Sodium Channel v 1.2	95% H2O/5% D2O	100	6.5	ambient	298
15	3D HNHA	1.5 mM [U-100% 13C; U-100% 15N] C-domain of apo Calmodulin, 1.5 mM Voltage-dependent Sodium Channel v 1.2	95% H2O/5% D2O	100	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	800
2	Bruker	AVANCE II	500

NMR Refinement
Method	Details	Software
torsion angle dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	300
Conformers Submitted Total Number	21
Representative Model	1 (energy minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
2	chemical shift assignment	Sparky		Goddard
3	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read

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.