Experiment: 6ZSO

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.2 mM [U-13C; U-15N] lypd6	95% H2O/5% D2O	10 mM	5.5	AMBIENT Pa	303	Bruker AVANCE III 800
2	3D HNCO	0.2 mM [U-13C; U-15N] lypd6	95% H2O/5% D2O	10 mM	5.5	AMBIENT Pa	303	Bruker AVANCE III 800
3	3D HNCACB	0.2 mM [U-13C; U-15N] lypd6	95% H2O/5% D2O	10 mM	5.5	AMBIENT Pa	303	Bruker AVANCE III 800
4	3D HNCA	0.2 mM [U-13C; U-15N] lypd6	95% H2O/5% D2O	10 mM	5.5	AMBIENT Pa	303	Bruker AVANCE III 800
5	3D HN(CO)CA	0.2 mM [U-13C; U-15N] lypd6	95% H2O/5% D2O	10 mM	5.5	AMBIENT Pa	303	Bruker AVANCE III 800
6	3D HNHA	0.2 mM [U-13C; U-15N] lypd6	95% H2O/5% D2O	10 mM	5.5	AMBIENT Pa	303	Bruker AVANCE III 800
7	3D HNHB	0.2 mM [U-13C; U-15N] lypd6	95% H2O/5% D2O	10 mM	5.5	AMBIENT Pa	303	Bruker AVANCE III 600
8	3D HCCH-TOCSY	0.2 mM [U-13C; U-15N] lypd6	95% H2O/5% D2O	10 mM	5.5	AMBIENT Pa	303	Bruker AVANCE III 800
9	2D 1H-13C HSQC aliphatic	0.2 mM [U-13C; U-15N] lypd6	95% H2O/5% D2O	10 mM	5.5	AMBIENT Pa	303	Bruker AVANCE III 800
10	2D 1H-15N HSQC	0.2 mM [U-13C; U-15N] lypd6	95% H2O/5% D2O	10 mM	5.5	AMBIENT Pa	303	Bruker AVANCE III 800
11	2d 1h-13C TROSY aromatic	0.2 mM [U-13C; U-15N] lypd6	95% H2O/5% D2O	10 mM	5.5	AMBIENT Pa	303	Bruker AVANCE III 800
12	3D CBCA(CO)NH	0.2 mM [U-13C; U-15N] lypd6	95% H2O/5% D2O	10 mM	5.5	AMBIENT Pa	303	Bruker AVANCE III 800

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	target function
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3	Bruker Biospin
2	processing	MddNMR		V. Orekhov, V. Jaravine, M. Mayzel, K. Kazimierczuk, Swedish NMR Center, University of Gothenburg
3	structure calculation	CYANA	3.98.5	Guntert, Mumenthaler and Wuthrich
4	chemical shift assignment	CARA	1.8	Keller and Wuthrich
5	peak picking	CARA	1.8	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.