Experiment: 2K9G

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1mM [U-99% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	90% H2O/10% D2O	140	6.4	ambient	298
2	2D 1H-13C HSQC	1mM [U-98% 13C; U-98% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	100% D2O	140	6.4	ambient	298
3	2D 1H-1H TOCSY	1mM Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	90% H2O/10% D2O	140	6.4	ambient	298
4	2D 1H-1H NOESY	1mM Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	90% H2O/10% D2O	140	6.4	ambient	298
5	3D HNCACB	1mM [U-99% 13C; U-99% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	90% H2O/10% D2O	140	6.4	ambient	298
6	3D CBCA(CO)NH	1mM [U-99% 13C; U-99% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	90% H2O/10% D2O	140	6.4	ambient	298
7	3D HNCA	1mM [U-99% 13C; U-99% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	90% H2O/10% D2O	140	6.4	ambient	298
8	3D HNCO	1mM [U-99% 13C; U-99% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	90% H2O/10% D2O	140	6.4	ambient	298
9	3D HCACO	1mM [U-99% 13C; U-99% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	90% H2O/10% D2O	140	6.4	ambient	298
10	3D HBHA(CO)NH	1mM [U-99% 13C; U-99% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	90% H2O/10% D2O	140	6.4	ambient	298
11	3D HCCH-TOCSY	1mM [U-98% 13C; U-98% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	100% D2O	140	6.4	ambient	298
12	3D C(CO)NH	1mM [U-98% 13C; U-98% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	100% D2O	140	6.4	ambient	298
13	3D HBHANH	1mM [U-99% 13C; U-99% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	90% H2O/10% D2O	140	6.4	ambient	298
14	3D 1H-15N NOESY	1mM [U-99% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	90% H2O/10% D2O	140	6.4	ambient	298
15	3D 1H-13C NOESY	1mM [U-98% 13C; U-98% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	100% D2O	140	6.4	ambient	298
16	2D 1H-13C TROSY	1mM [U-98% 13C; U-98% 15N] Cin85 SH3-C, 20mM sodium phosphate, 100mM sodium chloride, 1mM DTT, 1mM EDTA, 0.02% sodium azide	100% D2O	140	6.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DRX	600
3	Bruker	AVANCE	600
4	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
distance geometry		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	1.3 to 2.1	Bruker Biospin
2	processing	TopSpin	1.3 to 2.1	Bruker Biospin
3	peak picking	Analysis	1.0.15	CCPN
4	chemical shift assignment	Analysis	1.0.15	CCPN
5	data analysis	Analysis	1.0.15	CCPN
6	data analysis	TALOS		Cornilescu, Delaglio, Bax
7	structure solution	CYANA		Guntert, Mumenthaler, Wuthrich
8	data analysis	PSVS		Bhattacharya, Montelione
9	data analysis	WHAT IF		Vriend
10	refinement	CYANA		Guntert, Mumenthaler, Wuthrich

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.