6PEZ

SOLID-STATE NMR STRUCTURE OF PISCIDIN 3 IN ALIGNED 4:1 PHOSPHATIDYLCHOLINE/CHOLESTEROL LIPID BILAYERS

SOLID-STATE NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N_1H solid-state de-HETCOR	10 mM [15N]-I2I5G8 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 600
2	15N_1H solid-state de-HETCOR	10 mM [15N]-V10G13I16 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 900
3	15N_1H solid-state de-HETCOR	10 mM [15N]-G17F19L20 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 900
4	15N_1H solid-state de-HETCOR	10 mM [15N]-F1S15 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 600
5	15N_1H solid-state de-HETCOR	10 mM [15N]-F6I9 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 600
16	15N_1H solid-state de-HETCOR	10 mM [15N]-F6I9A12 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 600
15	15N_1H solid-state de-HETCOR	10 mM [15N]-R18 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 900
14	15N_1H solid-state de-HETCOR	10 mM [15N]-H4 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 600
13	15N_1H solid-state de-HETCOR	10 mM [15N]-R14 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 900
12	15N_1H solid-state de-HETCOR	10 mM [15N]-R7 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 900
11	15N_1H solid-state de-HETCOR	10 mM [15N]-T21G22 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 900
10	15N_1H solid-state de-HETCOR	10 mM [15N]-H11 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 600
9	15N_1H solid-state de-HETCOR	10 mM [15N]-H3 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 600
8	15N_1H solid-state de-HETCOR	10 mM [15N]-A12G17 PISCIDIN-3, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol	H2O 100%; phosphate buffer 40 mM pH 7.4	40 mM	7.4	1 atm	305	Bruker AVANCE 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	900
3	Bruker	AVANCE	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	100
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	collection	TopSpin	2.1	Bruker Biospin
5	collection	XwinNMR	3.5	Bruker Biospin

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.