Experiment: 2M3G

SOLID-STATE NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NCA	2 w/v [U-100% 13C; U-100% 15N] ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
2	2D NCO	2 w/v [U-100% 13C; U-100% 15N] ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
3	3D CONCA	2 w/v [U-100% 13C; U-100% 15N] ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
4	3D NCACX	2 w/v [U-100% 13C; U-100% 15N] ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
5	3D NCOCX	2 w/v [U-100% 13C; U-100% 15N] ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
6	2D CC (DARR)	2 w/v [U-100% 13C; U-100% 15N] ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
7	2D NCA	2 w/v alternately labeled by 2-13C glycerol and U- 15N ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
8	2D NCO	2 w/v alternately labeled by 2-13C glycerol and U- 15N ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
9	3D NCACX	2 w/v alternately labeled by 2-13C glycerol and U- 15N ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
10	3D NCOCX	2 w/v alternately labeled by 2-13C glycerol and U- 15N ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
11	2D CC (DARR)	2 w/v alternately labeled by 2-13C glycerol and U- 15N ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
12	2D NCA	2 w/v 1,3-C13-glycerol labeled and U-N15 labeled ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
13	2D NCO	2 w/v 1,3-C13-glycerol labeled and U-N15 labeled ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
14	3D NCACX	2 w/v 1,3-C13-glycerol labeled and U-N15 labeled ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
15	3D NCOCX	2 w/v 1,3-C13-glycerol labeled and U-N15 labeled ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
16	2D CC (DARR)	2 w/v 1,3-C13-glycerol labeled and U-N15 labeled ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
17	CHHC	2 w/v 1,3-C13-glycerol labeled and U-N15 labeled ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278
18	HBR2-NCOCX	2 w/v 1,3-C13-glycerol labeled and U-N15 labeled ASR, 0.9 w/v [U-100% 13C; U-100% 15N] DMPC, 0.1 w/v [U-100% 13C; U-100% 15N] DMPA	DMPC/DMPA		9.0	1 atm	278

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	NMRPipe		Delaglio, Zhengrong and Bax
3	data analysis	CARA		Keller and Wuthrich
4	chemical shift assignment	CARA		Keller and Wuthrich
5	structure solution	ARIA		Linge, O'Donoghue and Nilges
6	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
7	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.