2JOG

Structure of the calcineurin-NFAT complex

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	500uM [U-13C; U-15N; U-2H] calcineurin, 0.4-0.6 mM NFAT	90% H2O/10% D2O	0.1	6.8	ambient	298
2	3D HNCA	500uM [U-13C; U-15N; U-2H] calcineurin, 0.4-0.6 mM NFAT	90% H2O/10% D2O	0.1	6.8	ambient	298
3	3D HNCACB	500uM [U-13C; U-15N; U-2H] calcineurin, 0.4-0.6 mM NFAT	90% H2O/10% D2O	0.1	6.8	ambient	298
4	3D 1H-15N NOESY	500uM [U-13C; U-15N; U-2H] calcineurin, 0.4-0.6 mM NFAT	90% H2O/10% D2O	0.1	6.8	ambient	298
5	2D 1H-1H NOESY	500uM [U-13C; U-15N; U-2H] calcineurin, 0.4-0.6 mM NFAT	90% H2O/10% D2O	0.1	6.8	ambient	298
6	2D 1H-15N HSQC	300uM calcineurin, 0.3 mM [U-13C; U-15N; U-2H] NFAT	90% H2O/10% D2O	0.1	6.8	ambient	298
7	3D HNCA	300uM calcineurin, 0.3 mM [U-13C; U-15N; U-2H] NFAT	90% H2O/10% D2O	0.1	6.8	ambient	298
8	3D HNCACB	300uM calcineurin, 0.3 mM [U-13C; U-15N; U-2H] NFAT	90% H2O/10% D2O	0.1	6.8	ambient	298
9	3D 1H-15N TOCSY	300uM calcineurin, 0.3 mM [U-13C; U-15N; U-2H] NFAT	90% H2O/10% D2O	0.1	6.8	ambient	298
10	2D 1H-13C HSQC	400uM [2H, FIMY-1H] calcineurin, 0.4 mM [ul-2H15N, Id1LdVg -1H13C] NFAT	100% D2O	0.1	6.8	ambient	298
11	3D 1H-13C NOESY	400uM [2H, FIMY-1H] calcineurin, 0.4 mM [ul-2H15N, Id1LdVg -1H13C] NFAT	100% D2O	0.1	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	750

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
2	data analysis	Sparky		Goddard
3	processing	XwinNMR		Bruker Biospin
4	refinement	CYANA		Guntert, 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.