1JFK

MINIMUM ENERGY REPRESENTATIVE STRUCTURE OF A CALCIUM BOUND EF-HAND PROTEIN FROM ENTAMOEBA HISTOLYTICA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	3mM EhCaBP, 30mM Deuterated Tris buffer, 30mM CaCl2	90% H2O/10% D2O	30mM CaCl2	6.0	1 atm	308
2	HNHA	3mM EhCaBP, 30mM Deuterated Tris buffer, 30mM CaCl2	90% H2O/10% D2O	30mM CaCl2	6.0	1 atm	308
3	2D NOESY	3mM EhCaBP, 30mM Deuterated Tris buffer, 30mM CaCl2	100% D2O	30mM CaCl2	6.0	1 atm	308
4	3D_13C-separated_NOESY	3mM EhCaBP, 30mM Deuterated Tris buffer, 30mM CaCl2	100% D2O	30mM CaCl2	6.0	1 atm	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	600

NMR Refinement
Method	Details	Software
torsion angle dynamics	1265 noe-derived distance constraints and 200 dihedral angle constraints	DYANA

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number	1
Representative Model	1 (fewest violations)

Additional NMR Experimental Information
Details	The structure was determined using triple resonance NMR spectroscopy

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DYANA	1.5	Guentert, Mumenthaler and Wuthrich
2	refinement	DYANA	1.5	Guentert, Mumenthaler and Wuthrich

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.