Experiment: 2LL3

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	200-500 uM [U-98% 13C; U-98% 15N] TgMIC4-A5, 20 mM potassium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.7	6.5	ambient	303
2	3D HNCACB	200-500 uM [U-98% 13C; U-98% 15N] TgMIC4-A5, 20 mM potassium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.7	6.5	ambient	303
3	3D CBCA(CO)NH	200-500 uM [U-98% 13C; U-98% 15N] TgMIC4-A5, 20 mM potassium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.7	6.5	ambient	303
4	3D HNCO	200-500 uM [U-98% 13C; U-98% 15N] TgMIC4-A5, 20 mM potassium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.7	6.5	ambient	303
5	3D HN(CO)CA	200-500 uM [U-98% 13C; U-98% 15N] TgMIC4-A5, 20 mM potassium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.7	6.5	ambient	303
6	3D HCCH-TOCSY	200-500 uM [U-98% 13C; U-98% 15N] TgMIC4-A5	100% D2O	0.7	6.5	ambient	303
7	3D 1H-13C NOESY	200-500 uM [U-98% 13C; U-98% 15N] TgMIC4-A5	100% D2O	0.7	6.5	ambient	303
8	3D 1H-15N NOESY	200-500 uM [U-98% 13C; U-98% 15N] TgMIC4-A5	100% D2O	0.7	6.5	ambient	303
9	3D C(CO)NH	200-500 uM [U-98% 13C; U-98% 15N] TgMIC4-A5, 20 mM potassium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.7	6.5	ambient	303
10	3D HBHA(CO)NH	200-500 uM [U-98% 13C; U-98% 15N] TgMIC4-A5, 20 mM potassium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.7	6.5	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		NMRView

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	peak picking	NMRView		Johnson, One Moon Scientific
2	chemical shift assignment	NMRView		Johnson, One Moon Scientific
3	data analysis	NMRView		Johnson, One Moon Scientific
4	refinement	ARIA	2.1	Linge, O'Donoghue and Nilges
5	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.