Experiment: 6EWS

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	500 uM [U-15N] Kj12A NDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 600
2	3D HNCACB	1 mM [U-13C; U-15N] Kj12A NDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 800
3	3D HNCO	1 mM [U-13C; U-15N] Kj12A NDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 800
4	3D HN(CA)CO	1 mM [U-13C; U-15N] Kj12A NDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 800
5	3D HCCH-TOCSY	1 mM [U-13C; U-15N] Kj12A NDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 800
10	3D HCCH-TOCSY	1 mM [U-13C; U-15N] Kj12A NDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 800
9	3D 1H-15N NOESY	500 uM [U-15N] Kj12A NDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 600
8	2D 1H-13C HSQC aliphatic	1 mM [U-13C; U-15N] Kj12A NDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 950
7	3D 1H-13C NOESY aliphatic	1 mM [U-13C; U-15N] Kj12A NDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 950
6	2D 1H-13C HSQC aromatic	1 mM [U-13C; U-15N] Kj12A NDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 600
11	3D 1H-13C NOESY aromatic	1 mM [U-13C; U-15N] Kj12A NDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	600
4	Bruker	AVANCE	950
3	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure calculation	CYANA	3.97	Guentert
2	processing	TopSpin	3.97	Bruker Biospin
3	chemical shift assignment	CARA		Keller and Wuthrich
4	data analysis	CcpNmr Analysis		CCPN
5	peak picking	CANDID		Herrmann, Guntert and Wuthrich
6	refinement	OPALp

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.