Experiment: 6UJU

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N TROSY-HSQC	0.7 mM [U-13C; U-15N; U-85% 2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III HD 600
2	3D TROSY HNCO	0.7 mM [U-13C; U-15N; U-85% 2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III HD 600
3	3D TROSY HNCA	0.7 mM [U-13C; U-15N; U-85% 2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III HD 600
4	2D 1H-15N TROSY-HSQC	0.7 mM [U-13C; U-15N; U-85% 2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 750
5	3D TROSY HN(CA)CO	0.7 mM [U-13C; U-15N; U-85% 2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 750
6	3D TROSY HN(CO)CA	0.7 mM [U-13C; U-15N; U-85% 2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 750
7	3D TROSY HNCACB	0.7 mM [U-13C; U-15N; U-85% 2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 750
8	2D 1H-15N TROSY-HSQC	0.8 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 750
9	3D 15N-edited NOESY-TROSY-HSQC	0.8 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 750
10	2D 1H-15N TROSY-HSQC	1.0 mM [U-13C; U-15N] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 800
11	2D 1H-13C HSQC	1.0 mM [U-13C; U-15N] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 800
12	3D 15N-edited NOESY-TROSY-HSQC	1.0 mM [U-13C; U-15N] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 800
13	3D 13C-edited NOESY	1.0 mM [U-13C; U-15N] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 800
14	2D 1H-15N TROSY-HSQC	0.5 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 900
15	3D 15N-edited NOESY-TROSY-HSQC	0.5 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 900
16	2D 1H-15N TROSY-HSQC	0.5 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT (LLP2), 0.5 mM [U-13C] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 900
17	2D 1H-13C HSQC	0.5 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT (LLP2), 0.5 mM [U-13C] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 900
18	3D 15N-edited NOESY-TROSY-HSQC	0.5 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT (LLP2), 0.5 mM [U-13C] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 900
19	2D 1H-15N TROSY-HSQC	0.5 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT (LLP2), 0.5 mM [U-13C] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 800
20	2D 1H-13C HSQC	0.5 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT (LLP2), 0.5 mM [U-13C] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 800
21	3D J(CH)-modulated NOESY	0.5 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT (LLP2), 0.5 mM [U-13C] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III 800
22	2D 1H-15N TROSY-HSQC	0.5 mM [U-15N; U-85% 2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC	90% H2O/10% D2O	0 M	6.7	1 atm	308	Bruker AVANCE III HD 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III HD	600
2	Bruker	AVANCE III	750
3	Bruker	AVANCE III	800
4	Bruker	AVANCE III	900

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 (lowest energy)

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

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6UJU

Structure of the HIV-1 gp41 transmembrane domain and cytoplasmic tail (LLP2)