Experiment: 6EWT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	1 mM [U-13C; U-15N] Kj12BCDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
2	3D HNCO	1 mM [U-13C; U-15N] Kj12BCDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
3	3D HN(CA)CO	1 mM [U-13C; U-15N] Kj12BCDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
4	3D H(CCO)NH	1 mM [U-13C; U-15N] Kj12BCDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
5	3D C(CO)NH	1 mM [U-13C; U-15N] Kj12BCDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
12	3D HBHA(CO)NH	1 mM [U-13C; U-15N] Kj12BCDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
11	3D HCCH-TOCSY	1 mM [U-13C; U-15N] Kj12BCDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
10	3D HCCH-TOCSY	1 mM [U-13C; U-15N] Kj12BCDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
9	2D 1H-15N HSQC	200 uM [U-15N] Kj12BCDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
8	3D 1H-15N NOESY-HSQC	200 uM [U-15N] Kj12BCDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
7	3D 1H-13C NOESY	1 mM [U-13C; U-15N] Kj12BCDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
6	2D 1H-13C HSQC	1 mM [U-13C; U-15N] Kj12BCDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		OPALp

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	refinement	OPALp	3.97	Guenthert
2	chemical shift assignment	CARA	3.97	Keller and Wuthrich
3	data analysis	CcpNmr Analysis		CCPN
4	processing	TopSpin		Bruker Biospin
5	peak picking	CANDID		Herrmann, Guntert and Wuthrich
6	structure calculation	CYANA	3.97	Guentert Peter

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.