1F55

SOLUTION STRUCTURE OF THE CALCIUM BOUND N-TERMINAL DOMAIN OF YEAST CALMODULIN

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	5 mM N-terminal domain of Yeast Calmodulin; 50 mM KCl; 15 mM CaCl2; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM KCl	6.8	ambient	303
2	DQF-COSY	5 mM N-terminal domain of Yeast Calmodulin; 50 mM KCl; 15 mM CaCl2; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM KCl	6.8	ambient	303
3	2D TOCSY	5 mM N-terminal domain of Yeast Calmodulin; 50 mM KCl; 15 mM CaCl2; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM KCl	6.8	ambient	303
4	3D_15N-separated_NOESY	3 mM N-terminal domain of Yeast Calmodulin U-15N; 50 mM KCl; 9 mM CaCl2; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM KCl	6.8	ambient	303
5	3D_15N-separated_TOCSY	3 mM N-terminal domain of Yeast Calmodulin U-15N; 50 mM KCl; 9 mM CaCl2; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM KCl	6.8	ambient	303
6	15N-HSQC	3 mM N-terminal domain of Yeast Calmodulin U-15N; 50 mM KCl; 9 mM CaCl2; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM KCl	6.8	ambient	303
7	2D NOESY	3 mM N-terminal domain of Yeast Calmodulin; 50 mM KCl; 9 mM CaCl2; 99.99% D2O	99.99% D2O	50mM KCl	6.8	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	JEOL	A	500
2	JEOL	A	600

NMR Refinement
Method	Details	Software
simulated annealing	The structures are based on a total of 920 restraints, 863 are NOE-derived distance constraints, 17 dihedral angle restraints, 28 distance restraints from hydrogen bonds, 12 calcium-ligand distance restraints	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	30

Additional NMR Experimental Information
Details	The structure was determined using double-resonance NMR spectroscopy on 15N-labeled protein

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR	3.851	Brunger
2	refinement	X-PLOR	3.851	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.