Experiment: 6IB6

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.1 mM [U-99% 15N] Lypd6sh	95% H2O/5% D2O	20 mM	7.0	AMBIENT Pa	303	Bruker AVANCE III 600
2	3D HNCA	0.1 mM [U-99% 13C; U-99% 15N] Lypd6sh	95% H2O/5% D2O	20 mM	7.0	AMBIENT Pa	303	Bruker AVANCE III 800
3	3D HNCACB	0.1 mM [U-99% 13C; U-99% 15N] Lypd6sh	95% H2O/5% D2O	20 mM	7.0	AMBIENT Pa	303	Bruker AVANCE III 800
4	3D CBCA(CO)NH	0.1 mM [U-99% 13C; U-99% 15N] Lypd6sh	95% H2O/5% D2O	20 mM	7.0	AMBIENT Pa	303	Bruker AVANCE III 600
5	2D 1H-15N HSQC	0.1 mM [U-99% 13C; U-99% 15N] Lypd6sh	95% H2O/5% D2O	20 mM	7.0	AMBIENT Pa	303	Bruker AVANCE III 600
6	2D 1H-13C HSQC aliphatic	0.1 mM [U-99% 13C; U-99% 15N] Lypd6sh	95% H2O/5% D2O	20 mM	7.0	AMBIENT Pa	303	Bruker AVANCE III 600
7	3D HNCO	0.1 mM [U-99% 13C; U-99% 15N] Lypd6sh	95% H2O/5% D2O	20 mM	7.0	AMBIENT Pa	303	Bruker AVANCE III 600
8	3D HCCH-TOCSY	0.1 mM [U-99% 13C; U-99% 15N] Lypd6sh	95% H2O/5% D2O	20 mM	7.0	AMBIENT Pa	303	Bruker AVANCE III 600
9	2D 1H-1H TOCSY	0.1 mM [U-99% 15N] Lypd6sh	95% H2O/5% D2O	20 mM	7.0	AMBIENT Pa	303	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800
2	Bruker	AVANCE III	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	500
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure calculation	CYANA	3.97	Guntert, Mumenthaler and Wuthrich
2	collection	TopSpin	3.97	Bruker Biospin
3	chemical shift assignment	CARA		Keller 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.