Experiment: 2GT5

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1mM Human apo Sco1 U-15N, 13C, 50 mM phosphate buffer NA, 1mM DTT, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM sodium phosphate	7.2	ambient	298
2	3D_15N-separated_NOESY	1mM Human apo Sco1 U-15N, 50 mM phosphate buffer NA, 1mM DTT, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM sodium phosphate	7.2	ambient	298
3	CBCA(CO)NH	1mM Human apo Sco1 U-15N, 13C, 50 mM phosphate buffer NA, 1mM DTT, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM sodium phosphate	7.2	ambient	298
4	HNCA	1mM Human apo Sco1 U-15N, 13C, 50 mM phosphate buffer NA, 1mM DTT, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM sodium phosphate	7.2	ambient	298
5	HN(CO)CA	1mM Human apo Sco1 U-15N, 13C, 50 mM phosphate buffer NA, 1mM DTT, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM sodium phosphate	7.2	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	900
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	350
Conformers Submitted Total Number	30

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	3.5
2	processing	XwinNMR	3.5
3	data analysis	CARA	2.1
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.