1OQP

STRUCTURE OF THE CA2+/C-TERMINAL DOMAIN OF CALTRACTIN IN COMPLEX WITH THE CDC31P-BINDING DOMAIN FROM KAR1P

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1mM CRC-C U-15N,13C; 1.2mM K19 unlabeled.	5mM CaCl2, 25mM Tris, 50mM KCl, 90% H2O, 10% D2O	50mM KCl, 5mM CaCl2	7.0	ambient	298
2	3D_13C-separated_NOESY	1mM CRC-C U-15N,13C; 1.2mM K19 unlabeled.	5mM CaCl2, 25mM Tris, 50mM KCl, 100% D2O	50mM KCl, 5mM CaCl2	7.0	ambient	298
3	4D_13C-separated_NOESY	1mM CRC-C U-15N,13C; 1.2mM K19 unlabeled.	5mM CaCl2, 25mM Tris, 50mM KCl, 100% D2O	50mM KCl, 5mM CaCl2	7.0	ambient	298
4	2D NOESY	1mM CRC-C unlabeled; 1.2 mM K19 unlabeled.	5mM CaCl2, 25mM Tris, 50mM KCl, 90% H2O, 10% D2O	50mM KCl, 5mM CaCl2	7.0	ambient	298
5	3D 13C-F1-edited, 13C-F3-filtered NOESY	1mM CRC-C U-15N,13C; 1.2mM K19 unlabeled.	5mM CaCl2, 25mM Tris, 50mM KCl, 100% D2O	50mM KCl, 5mM CaCl2	7.0	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics	the structures are based on a total of 1827 constraints, 1641 are NOE-derived distance constraints, 134 dihedral angle constraints, 52 distance constraints from hydrogen bonds.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	60
Conformers Submitted Total Number	20

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	processing	Felix	2000	Accelrys, San Diego, CA
3	data analysis	Felix	2000	Accelrys, San Diego, CA
4	structure solution	DYANA	1.5	Guntert, P., Mumenthaler, C. & Wuthrich, K.
5	refinement	Amber	7.0	Pearlman, D.A., Case, D.A., Caldwell, J.W., Ross, W.S., Cheatham III, T.E., DeBolt, S., Ferguson, D., Seibel, G., Kollman, P.

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.