Experiment: 2HRF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1mM Cu(I)P174LHSco1 U-15N,13C, 50mM phosphate buffer NA, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM phosphate buffer	7.2	ambient	298
2	3D_15N-separated_NOESY	1mM Cu(I)P174LHSco1 U-15N, 50mM phosphate buffer NA, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM phosphate buffer	7.2	ambient	298
3	HNCA	1mM Cu(I)P174LHSco1 U-15N,13C, 50mM phosphate buffer NA, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM phosphate buffer	7.2	ambient	298
4	HN(CO)CA	1mM Cu(I)P174LHSco1 U-15N,13C, 50mM phosphate buffer NA, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM phosphate buffer	7.2	ambient	298
5	CBCA(CO)NH	1mM Cu(I)P174LHSco1 U-15N,13C, 50mM phosphate buffer NA, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM phosphate buffer	7.2	ambient	298
6	hCCH-TOCSY	1mM Cu(I)P174LHSco1 U-15N,13C, 50mM phosphate buffer NA, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM phosphate buffer	7.2	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	800
3	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
torsion angle dynamics		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number
Conformers Submitted Total Number	1
Representative Model	(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	3.6
2	processing	XwinNMR	3.6
3	data analysis	CARA	2.0
4	structure solution	DYANA	1.5
5	refinement	Amber	8.0

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 R01GM133198.