2K3H

Structural determinants for Ca2+ and PIP2 binding by the C2A domain of rabphilin-3A

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	1 mM [U-13C; U-15N] C2A domain, 20 mM Na acetate, 150 mM NaCl, 20 mM CaCl2, 1 mM DTT	95% H2O/5% D2O	150	5.0		301
2	3D 1H-13C NOESY	1 mM [U-13C; U-15N] C2A domain, 20 mM Na acetate, 150 mM NaCl, 20 mM CaCl2, 1 mM DTT	95% H2O/5% D2O	150	5.0		301

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	700
2	Bruker	DRX	800
3	Bruker	DRX	600

NMR Refinement
Method	Details	Software
simulated annealing		CARA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CARA		Rochus Keller
2	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
3	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.