Experiment: 1YSY

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	2.3 mM U-15 N; 50 mM Na phosphate pH 7.5, 200 mM NaCl 90% H2O, 10% D2O	90% H2O/10% D2O	350 mM	7.5	ambient	298
2	3D_13C-separated_NOESY	3.5 mM U-15N, 13C; 50 mM Na phosphate pH 7.5, 200 mM NaCl 90% H2O, 10% D2O	90% H2O/10% D2O	350 mM	7.5	ambient	298
3	2D NOESY	1.5 mM ; 50 mM Na phosphate pH 7.5, 200 mM NaCl	100% D2O	350 mM	7.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	6 (closest to the average)

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	XwinNMR	3.5
2	data analysis	CARA	0.9	Keller, Wuthrich
3	structure solution	ATNOS	1	Herrmann, Wuthrich
4	structure solution	CANDID	1	Herrmann, Wuthrich
5	refinement	CANDID	1	Herrmann, Wuthrich

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.