Experiment: 6E8W

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N Trosy HSQC	15N, 2H Envelope glycoprotein gp160, 50 mM DMPC, 100 mM DHPC	90% H2O/10% D2O	20 mM	6.7	1 atm	308	Bruker AVANCE II 600
2	3D HNCA	15N, 2H, 13C Envelope glycoprotein gp160, 50 mM DMPC, 100 mM DHPC	90% H2O/10% D2O	20 mM	6.7	1 atm	308	Bruker AVANCE II 600
3	3D HN(CO)CA	15N, 2H, 13C Envelope glycoprotein gp160, 50 mM DMPC, 100 mM DHPC	90% H2O/10% D2O	20 mM	6.7	1 atm	308	Bruker AVANCE II 600
4	3D HNCO	15N, 2H, 13C Envelope glycoprotein gp160, 50 mM DMPC, 100 mM DHPC	90% H2O/10% D2O	20 mM	6.7	1 atm	308	Bruker AVANCE II 600
5	3D 1H-15N NOESY tr-HSQC	15N, 13C Envelope glycoprotein gp160, 50 mM [U-99% 2H] DMPC, 100 mM [U-99% 2H] DHPC	90% H2O/10% D2O	20 mM	6.7	1 atm	308	Bruker AVANCE III 900
9	3D 1H-13C NOESY	15N, 13C Envelope glycoprotein gp160, 50 mM [U-99% 2H] DMPC, 100 mM [U-99% 2H] DHPC	90% H2O/10% D2O	20 mM	6.7	1 atm	308	Bruker AVANCE III 900
8	3D 1H-15N NOESY tr-HSQC	15N, 2H mixed with 13C(15%) Envelope glycoprotein gp160, 50 mM [U-99% 2H] DMPC, 100 mM [U-99% 2H] DHPC	90% H2O/10% D2O	20 mM	6.7	1 atm	308	Bruker AVANCE II 800
7	3D 1H-13C NOESY	15N, 2H mixed with 13C(15%) Envelope glycoprotein gp160, 50 mM [U-99% 2H] DMPC, 100 mM [U-99% 2H] DHPC	90% H2O/10% D2O	20 mM	6.7	1 atm	308	Bruker AVANCE II 800
6	3D Jch Modulated 1H-15N NOESY	15N, 2H mixed with 13C Envelope glycoprotein gp160, 50 mM [U-99% 2H] DMPC, 100 mM [U-99% 2H] DHPC	90% H2O/10% D2O	20 mM	6.7	1 atm	308	Bruker AVANCE II 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
2	Bruker	AVANCE III	900
1	Bruker	AVANCE II	800
3	Bruker	AVANCE II	600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	150
Conformers Submitted Total Number	15
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	XEASY		Bartels et al.
2	refinement	X-PLOR NIH	2.48	Schwieters, Kuszewski, Tjandra and Clore
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	collection	TopSpin		Bruker Biospin
5	structure calculation	X-PLOR NIH	2.48	Schwieters, Kuszewski, Tjandra and Clore

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.