Experiment: 2NAR

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
2	2D 1H-1H COSY	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
3	2D 1H-1H TOCSY	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
4	2D 1H-1H NOESY	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
5	3D HCCH-COSY	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
6	3D HCCH-TOCSY	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
7	3D HBHANH	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
8	3D HBHA(CO)NH	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
9	13C-NOESY-HSQC	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
10	15N-NOESY-HSQC	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
11	3D HNCO	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
12	4D HNCOCA	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
13	4D HNCACO	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298
14	4D HBHACBCANH	50 mM Potassium phosphate, 10 % D2O, 90 % H2O, 50 uM DSS	90% H2O/10% D2O	0.05	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700
2	Varian	VNMRS	700

NMR Refinement
Method	Details	Software
simulated annealing, energy minimization		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
3	refinement	YASARA		KRIEGER E.

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 R01GM157729.