Experiment: 2FO8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1.19 mM unlabeled chagasin	90% H2O / 10% D2O; 20mM phosphate buffer	50 mM NaCl	5.6	1 atm	298
2	2D NOESY	1.19 mM unlabeled chagasin	100% D2O; 20mM phosphate buffer	50 mM NaCl	5.6	1 atm	298
3	3D_15N-separated_NOESY	0.52 mM U-15N chagasin	90% H2O / 10% D2O; 20mM phosphate buffer	50 mM NaCl	5.6	1 atm	298
4	3D_13C-separated_NOESY	0.73 mM U-15N,13C chagasin	100% D2O; 20mM phosphate buffer	50 mM NaCl	5.6	1 atm	298
5	Triple-resonance experiments	0.3 mM U-15N,13C chagasin	90% H2O / 10% D2O; 20mM phosphate buffer	50 mM NaCl	5.6	1 atm	298

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

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics, water-box refinement		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.0	Bruker AG
2	data analysis	Sparky	3.106	UCSF
3	refinement	CNS	1.1	Brunger, A.T. et al.
4	refinement	ARIA	1.2	Linge, J.P., O Donoghue, S. I., Nilge, M.

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.