Experiment: 2KQ7

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20mM sodium phosphate-1, 150mM sodium chloride-2, 5mM DTT-3, 1mM EDTA-4, 0.05% sodium azide-5, 0.5mM [U-13C; U-15N] Atg8-6	93% H2O/7% D2O		6.4	ambient	298
2	2D 1H-13C HSQC	20mM sodium phosphate-1, 150mM sodium chloride-2, 5mM DTT-3, 1mM EDTA-4, 0.05% sodium azide-5, 0.5mM [U-13C; U-15N] Atg8-6	93% H2O/7% D2O		6.4	ambient	298
3	3D HNCO	20mM sodium phosphate-1, 150mM sodium chloride-2, 5mM DTT-3, 1mM EDTA-4, 0.05% sodium azide-5, 0.5mM [U-13C; U-15N] Atg8-6	93% H2O/7% D2O		6.4	ambient	298
4	3D HNCA	20mM sodium phosphate-1, 150mM sodium chloride-2, 5mM DTT-3, 1mM EDTA-4, 0.05% sodium azide-5, 0.5mM [U-13C; U-15N] Atg8-6	93% H2O/7% D2O		6.4	ambient	298
5	3D HNCACB	20mM sodium phosphate-1, 150mM sodium chloride-2, 5mM DTT-3, 1mM EDTA-4, 0.05% sodium azide-5, 0.5mM [U-13C; U-15N] Atg8-6	93% H2O/7% D2O		6.4	ambient	298
6	3D HNHA	20mM sodium phosphate-1, 150mM sodium chloride-2, 5mM DTT-3, 1mM EDTA-4, 0.05% sodium azide-5, 0.5mM [U-13C; U-15N] Atg8-6	93% H2O/7% D2O		6.4	ambient	298
7	3D HCCH-COSY	20mM sodium phosphate-1, 150mM sodium chloride-2, 5mM DTT-3, 1mM EDTA-4, 0.05% sodium azide-5, 0.5mM [U-13C; U-15N] Atg8-6	93% H2O/7% D2O		6.4	ambient	298
8	3D 1H-15N NOESY	20mM sodium phosphate-1, 150mM sodium chloride-2, 5mM DTT-3, 1mM EDTA-4, 0.05% sodium azide-5, 0.5mM [U-13C; U-15N] Atg8-6	93% H2O/7% D2O		6.4	ambient	298
9	3D 1H-13C NOESY	20mM sodium phosphate-1, 150mM sodium chloride-2, 5mM DTT-3, 1mM EDTA-4, 0.05% sodium azide-5, 0.5mM [U-13C; U-15N] Atg8-6	93% H2O/7% D2O		6.4	ambient	298
10	1D 1H	20mM sodium phosphate-7, 150mM sodium chloride-8, 5mM DTT-9, 1mM EDTA-10, 0.05% sodium azide-11, 0.5mM [U-13C; U-15N] Atg8-12, 1mM DSS-13	93% H2O/7% D2O		6.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	VNMRS	800
2	Varian	Unity_INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ		Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	CARA		Keller
4	structure solution	CYANA		Guntert, Braun and Wuthrich
5	refinement	CYANA		Guntert, Braun and Wuthrich

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.