Experiment: 6ZSS

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800
2	3D HNCACO	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800
10	3D HNCA	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800
11	3D HN(CO)CA	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800
3	3D HNCACB	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800
4	2D 1H-13C HSQC	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800
5	2D 1H-15N HSQC	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800
7	3D 1H-15N-NOESY-HSQC	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800
6	3D 1H-15N-TOCSY-HSQC	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800
8	3D 1H-13C-HCCH-TOCSY	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800
9	3D HNHA	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800
12	3D HNHB	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800
13	2D 1H-13C TROSY aromatic	0.25 mM [U-98% 13C; U-98% 15N] Lynx2	95% H2O/5% D2O	10 mM	6.7	AMBIENT Pa	318	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800

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	200
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	3.98.13	Guntert, Mumenthaler and Wuthrich
2	collection	TopSpin		Bruker Biospin
3	chemical shift assignment	CARA	1.8	Keller and Wuthrich
4	processing	MddNMR		V. Orekhov, V. Jaravine, M. Mayzel, K. Kazimierczuk, Swedish NMR Center, University of Gothenburg

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.