Experiment: 2JW4

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H COSY	1 mM Nckalpha-SH3.1, 50 mM sodium phosphate, 90 % H2O, 10 % [U-100% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	0.05	5.7	ambient	298
2	2D 1H-1H TOCSY	1 mM Nckalpha-SH3.1, 50 mM sodium phosphate, 90 % H2O, 10 % [U-100% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	0.05	5.7	ambient	298
3	2D 1H-1H NOESY	1 mM Nckalpha-SH3.1, 50 mM sodium phosphate, 90 % H2O, 10 % [U-100% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	0.05	5.7	ambient	298
4	2D 1H-1H NOESY	1 mM Nckalpha-SH3.1,, 50 mM sodium phosphate, 100 % [U-100% 2H] D2O, 0.1 mM DSS	100% D2O	0.05	5.7	ambient	298
5	2D 1H-15N HSQC	1 mM [U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 90 % H2O, 10 % [U-100% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	0.05	5.7	ambient	298
6	3D 1H-15N NOESY	1 mM [U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 90 % H2O, 10 % [U-100% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	0.05	5.7	ambient	298
7	2D 1H-15N HSQC	1.2 mM [U-100% 13C; U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 90 % H2O, 10 % [U-100% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	0.05	5.7	ambient	298
8	3D HNCO	1.2 mM [U-100% 13C; U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 90 % H2O, 10 % [U-100% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	0.05	5.7	ambient	298
9	3D HNCA	1.2 mM [U-100% 13C; U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 90 % H2O, 10 % [U-100% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	0.05	5.7	ambient	298
10	3D CBCA(CO)NH	1.2 mM [U-100% 13C; U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 90 % H2O, 10 % [U-100% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	0.05	5.7	ambient	298
11	3D CBCANH	1.2 mM [U-100% 13C; U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 90 % H2O, 10 % [U-100% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	0.05	5.7	ambient	298
12	3D HBHA(CO)NH	1.2 mM [U-100% 13C; U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 90 % H2O, 10 % [U-100% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	0.05	5.7	ambient	298
13	3D HACANH	1.2 mM [U-100% 13C; U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 90 % H2O, 10 % [U-100% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	0.05	5.7	ambient	298
14	2D 1H-13C HSQC	1.2 mM [U-100% 13C; U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 100 % [U-100% 2H] D2O, 0.1 mM DSS	100% D2O	0.05	5.7	ambient	298
15	3D 1H-13C NOESY	1.2 mM [U-100% 13C; U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 100 % [U-100% 2H] D2O, 0.1 mM DSS	100% D2O	0.05	5.7	ambient	298
16	3D HCCH-TOCSY	1.2 mM [U-100% 13C; U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 100 % [U-100% 2H] D2O, 0.1 mM DSS	100% D2O	0.05	5.7	ambient	298
17	3D HCCH-TOCSY	1.2 mM [U-100% 13C; U-100% 15N] Nckalpha-SH3.1, 50 mM sodium phosphate, 100 % [U-100% 2H] D2O, 0.1 mM DSS	100% D2O	0.05	5.7	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (secondary structure criteria)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
2	collection	TopSpin		Bruker Biospin
3	processing	TopSpin		Bruker Biospin
4	collection	XwinNMR		Bruker Biospin
5	processing	XwinNMR		Bruker Biospin
6	structure analysis	MOLMOL		Koradi, Billeter and Wuthrich
7	structure analysis	ProcheckNMR		Laskowski and MacArthur
8	data analysis	Sparky		Goddard
9	chemical shift assignment	Sparky		Goddard
10	structure analysis	PROMOTIF		(PROMOTIF)-Hutchinson and Thornton
11	refinement	CYANA		Guntert, Mumenthaler and 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.