Experiment: 2ODX

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1 mM Zn(II)Cox4 U-15N, 50mM phosphate buffer NA, 200 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM phosphate, 200 mM NaCl	6.9	1 atm	298
2	2D TOCSY	1 mM Zn(II)Cox4 U-15N, 50mM phosphate buffer NA, 200 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM phosphate, 200 mM NaCl	6.9	1 atm	298
3	HNHA	1 mM Zn(II)Cox4 U-15N, 50mM phosphate buffer NA, 200 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM phosphate, 200 mM NaCl	6.9	1 atm	298
4	3D_13C-separated_NOESY	1 mM Zn(II)Cox4 U-15N,13C, 50mM phosphate buffer NA, 200 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM phosphate, 200 mM NaCl	6.9	1 atm	298
5	3D_15N-separated_NOESY	1 mM Zn(II)Cox4 U-15N, 50mM phosphate buffer NA, 200 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM phosphate, 200 mM NaCl	6.9	1 atm	298
6	CBCA(CO)NH	1 mM Zn(II)Cox4 U-15N,13C, 50mM phosphate buffer NA, 200 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM phosphate, 200 mM NaCl	6.9	1 atm	298
7	CBCANH	1 mM Zn(II)Cox4 U-15N,13C, 50mM phosphate buffer NA, 200 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM phosphate, 200 mM NaCl	6.9	1 atm	298
8	HNCO	1 mM Zn(II)Cox4 U-15N,13C, 50mM phosphate buffer NA, 200 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM phosphate, 200 mM NaCl	6.9	1 atm	298
9	HN(CA)CO	1 mM Zn(II)Cox4 U-15N,13C, 50mM phosphate buffer NA, 200 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM phosphate, 200 mM NaCl	6.9	1 atm	298
10	(H)CCH-TOCSY	1 mM Zn(II)Cox4 U-15N,13C, 50mM phosphate buffer NA, 200 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM phosphate, 200 mM NaCl	6.9	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	500
3	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
torsion angle dynamics	Structure calculations were performed with the software package ATNOS/CANDID/CYANA. The structures are based on a total of 1218 restraints, 1172 are NOE-derived distance constraints, 46 are dihedral angle restraints.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	21
Representative Model	1 (minimized average structure)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR
2	processing	XwinNMR
3	data analysis	CARA
4	structure solution	CYANA
5	refinement	Amber	8.0

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.