Experiment: 5VJ8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N TROSY	0.66 mM [U-13C; U-15N; U-2H] Ail, 49.5 mM DMPC, 16.5 mM DMPG, 5 mM sodium chloride, 25 mM sodium phosphate	90% H2O/10% D2O	10 mM	6.5	1 atm	313	Bruker AVANCE III 800
2	3D TROSY-HNCA	0.66 mM [U-13C; U-15N; U-2H] Ail, 49.5 mM DMPC, 16.5 mM DMPG, 5 mM sodium chloride, 25 mM sodium phosphate	90% H2O/10% D2O	10 mM	6.5	1 atm	313	Bruker AVANCE III 800
3	3D 15N-NOESY	0.66 mM [U-13C; U-15N; U-2H] Ail, 49.5 mM DMPC, 16.5 mM DMPG, 5 mM sodium chloride, 25 mM sodium phosphate	90% H2O/10% D2O	10 mM	6.5	1 atm	313	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
molecular dynamics		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	TopSpin		Bruker Biospin
6	chemical shift assignment	CARA		Keller and Wuthrich
3	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.