1F71

REFINED SOLUTION STRUCTURE OF CALMODULIN C-TERMINAL DOMAIN

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D IPAP-HSQC (no H1 decoupling)	1 mM Calmodulin U-15N,13C; 5 mM Hepes buffer, 100 mM KCl	90% H2O/10% D2O	100mM KCl	7.0	ambient	298
2	2D IPAP-HSQC (no H1 decoupling)	1 mM Calmodulin U-15N,13C; 5 mM Hepes buffer, 100 mM KCl; 21 mg/ml filamentous phage pf1	90% H2O/10% D2O	100mM KCl	7.0	ambient	298
3	3D CT-(H)CA(CO)NH (no H1 decoupling)	1 mM Calmodulin U-15N,13C; 5 mM Hepes buffer, 100 mM KCl	90% H2O/10% D2O	100mM KCl	7.0	ambient	298
4	3D CT-(H)CA(CO)NH (no H1 decoupling)	1 mM Calmodulin U-15N,13C; 5 mM Hepes buffer, 100 mM KCl; 21 mg/ml filamentous phage pf1	90% H2O/10% D2O	100mM KCl	7.0	ambient	298
5	3D HNCO (no CA decoupling)	1 mM Calmodulin U-15N,13C; 5 mM Hepes buffer, 100 mM KCl	90% H2O/10% D2O	100mM KCl	7.0	ambient	298
6	3D HNCO (no CA decoupling)	1 mM Calmodulin U-15N,13C; 5 mM Hepes buffer, 100 mM KCl; 21 mg/ml filamentous phage pf1	90% H2O/10% D2O	100mM KCl	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	800
2	Bruker	DMX	600
3	Bruker	DMX	500

NMR Refinement
Method	Details	Software
simulated annealing		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	20
Conformers Submitted Total Number	10
Representative Model	6 (lowest energy)

Additional NMR Experimental Information
Details	This structure was refined using previous NMR restraints and newly measured dipolar couplings

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	processing	NMRPipe	1.8	Delaglio
3	data analysis	NMRDraw	1.8	Delaglio
4	refinement	X-PLOR	3.84	Brunger

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.