Experiment: 2ROD

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.5mM [U-100% 13C; U-100% 15N] Mcl-1; 0.5mM NoxaA; 95% H2O/5% D2O	95% H2O/5% D2O	120 mM	6.7	ambient	298
2	3D 1H-13C NOESY	0.5mM [U-100% 13C; U-100% 15N] Mcl-1; 0.5mM NoxaA; 95% H2O/5% D2O	95% H2O/5% D2O	120 mM	6.7	ambient	298
3	3D HNHA	0.5mM [U-100% 13C; U-100% 15N] Mcl-1; 0.5mM NoxaA; 95% H2O/5% D2O	95% H2O/5% D2O	120 mM	6.7	ambient	298
4	3D 1H-15N NOESY	0.5mM Mcl-1; 0.5mM [U-100% 13C; U-100% 15N] NoxaA; 95% H2O/5% D2O	95% H2O/5% D2O	120 mM	6.7	ambient	298
5	3D 1H-13C NOESY	0.5mM Mcl-1; 0.5mM [U-100% 13C; U-100% 15N] NoxaA; 95% H2O/5% D2O	95% H2O/5% D2O	120 mM	6.7	ambient	298
6	3D HNHA	0.5mM Mcl-1; 0.5mM [U-100% 13C; U-100% 15N] NoxaA; 95% H2O/5% D2O	95% H2O/5% D2O	120 mM	6.7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	DRX	600
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing	The structures were calculated based on a total of 3355 constraints. 2662 are NOE derived and 184 of these are intermolecular. A total of 325 dihedral angle constraints were used and 184 hydrogen bonds.	TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	256
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	standard 3D heteronuclear NMR methods were used for resonance assignment

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	1.3	Bruker Biospin
2	processing	TopSpin	1.3	Bruker Biospin
3	peak picking	XEASY	1.3	Bartels et al.
4	chemical shift assignment	XEASY	1.3	Bartels et al.
5	data analysis	XEASY	1.3	Bartels et al.
6	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
7	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.