ISDA: 6YFY

SOLID-STATE NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D NH	25 mM sodium chloride, 40 mM sodium phosphate, 1.6 mM [U-99% 13C; U-99% 15N] D-Arg,Leu10-teixobactin, 0.8 mM [U-99% 13C; U-99% 15N] Lipid II, 1.6 mM [U-99% 13C; U-99% 15N] Leu10-teixobactin, 40mM Phosphate 25mM NaCl	40	40mM Phosphate 25mM NaCl	7.0	1	298
2	2D CC	25 mM sodium chloride, 40 mM sodium phosphate, 1.6 mM [U-99% 13C; U-99% 15N] D-Arg,Leu10-teixobactin, 0.8 mM [U-99% 13C; U-99% 15N] Lipid II, 1.6 mM [U-99% 13C; U-99% 15N] Leu10-teixobactin, 40mM Phosphate 25mM NaCl	40	40mM Phosphate 25mM NaCl	7.0	1	298
3	2D TOBSY	25 mM sodium chloride, 40 mM sodium phosphate, 1.6 mM [U-99% 13C; U-99% 15N] D-Arg,Leu10-teixobactin, 0.8 mM [U-99% 13C; U-99% 15N] Lipid II, 1.6 mM [U-99% 13C; U-99% 15N] Leu10-teixobactin, 40mM Phosphate 25mM NaCl	40	40mM Phosphate 25mM NaCl	7.0	1	298
4	3D HNCO	25 mM sodium chloride, 40 mM sodium phosphate, 1.6 mM [U-99% 13C; U-99% 15N] D-Arg,Leu10-teixobactin, 0.8 mM [U-99% 13C; U-99% 15N] Lipid II, 1.6 mM [U-99% 13C; U-99% 15N] Leu10-teixobactin, 40mM Phosphate 25mM NaCl	40	40mM Phosphate 25mM NaCl	7.0	1	298
6	3D HNCA	25 mM sodium chloride, 40 mM sodium phosphate, 1.6 mM [U-99% 13C; U-99% 15N] D-Arg,Leu10-teixobactin, 0.8 mM [U-99% 13C; U-99% 15N] Lipid II, 1.6 mM [U-99% 13C; U-99% 15N] Leu10-teixobactin, 40mM Phosphate 25mM NaCl	40	40mM Phosphate 25mM NaCl	7.0	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
torsion angle dynamics	?	2

NMR Ensemble Information

Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	26
Conformers Submitted Total Number	26
Representative Model	1 (medoid)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	?	CNS	Brunger A. T. et.al.
2	structure calculation	?	HADDOCK	Bonvin
3	chemical shift assignment	?	Sparky	Goddard
4	peak picking	?	TopSpin	Bruker Biospin