1FO5

SOLUTION STRUCTURE OF REDUCED MJ0307

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HMQC-J	1.5mM Mj0307 U-15N; 35mM Sodium Phosphate pH 6.3, 5 mM DTT, 0.02% Sodium Azide	90% H2O/10% D2O	35mM sodium phosphate	6.3	ambient	308
2	2D NOESY	1.5mM Mj0307; 35mM Sodium Phosphate pH 6.3, 5 mM DTT, 0.02% Sodium Azide	100% D2O	35mM sodium phosphate	6.3	ambient	308
3	3D_15N-separated_NOESY	1.5mM Mj0307 U-15N; 35mM Sodium Phosphate pH 6.3, 5 mM DTT, 0.02% Sodium Azide	90% H2O/10% D2O	35mM sodium phosphate	6.3	ambient	308
4	3D_13C-separated_NOESY	1.5mM Mj0307 U-(15N,13C); 35mM Sodium Phosphate pH 6.3, 5 mM DTT, 0.02% Sodium Azide	100% D2O	35mM sodium phosphate	6.3	ambient	298
5	4D_13C-separated_NOESY	1.5mM Mj0307 U-(15N,13C); 35mM Sodium Phosphate pH 6.3, 5 mM DTT, 0.02% Sodium Azide	100% D2O	35mM sodium phosphate	6.3	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	600
2	Bruker	DRX	500

NMR Refinement
Method	Details	Software
torsion angle dynamics (DYANA) restrained energy minimization (OPAL)	505 upper limit distance constraints 52 backbone phi torsion angle constraints 30 hydrogen bond constraints	UXNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	60
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using 2D homonuclear techniques and triple-resonance NMR spectroscopy

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	UXNMR	910901	Bruker
2	collection	XwinNMR	2.0	Bruker
3	processing	Felix	98	MSI Biosym
4	structure solution	DYANA	1.5	Guntert et al.
5	refinement	OPAL	2.6	Luginbuhl et al.

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.