Experiment: 2M3L

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.13 mM [U-100% 13C; U-100% 15N] E6, 90 mM sodium chloride, 45 mM L-arginine, 45 mM L-glutamate, 9 mM DTT, 0.05 w/v sodium azide	90% H2O/10% D2O	180	7.4	ambient	283
2	2D 1H-13C HSQC aliphatic	1.13 mM [U-100% 13C; U-100% 15N] E6, 90 mM sodium chloride, 45 mM L-arginine, 45 mM L-glutamate, 9 mM DTT, 0.05 w/v sodium azide	90% H2O/10% D2O	180	7.4	ambient	283
3	2D 1H-13C HSQC aromatic	0.9 mM [U-100% 13C; U-100% 15N] E6, 90 mM sodium chloride, 45 mM L-arginine, 45 mM L-glutamate, 9 mM DTT, 0.05 w/v sodium azide	100% D2O	180	7.4	ambient	283
4	3D HNCACB	1.13 mM [U-100% 13C; U-100% 15N] E6, 90 mM sodium chloride, 45 mM L-arginine, 45 mM L-glutamate, 9 mM DTT, 0.05 w/v sodium azide	90% H2O/10% D2O	180	7.4	ambient	283
5	3D HNHA	1.13 mM [U-100% 13C; U-100% 15N] E6, 90 mM sodium chloride, 45 mM L-arginine, 45 mM L-glutamate, 9 mM DTT, 0.05 w/v sodium azide	90% H2O/10% D2O	180	7.4	ambient	283
6	3D 1H-15N NOESY	1.13 mM [U-100% 13C; U-100% 15N] E6, 90 mM sodium chloride, 45 mM L-arginine, 45 mM L-glutamate, 9 mM DTT, 0.05 w/v sodium azide	90% H2O/10% D2O	180	7.4	ambient	283
7	3D 1H-13C HSQC NOESY aliphatic	0.9 mM [U-100% 13C; U-100% 15N] E6, 90 mM sodium chloride, 45 mM L-arginine, 45 mM L-glutamate, 9 mM DTT, 0.05 w/v sodium azide	100% D2O	180	7.4	ambient	283
8	3D 1H-13C NOESY aromatic	0.9 mM [U-100% 13C; U-100% 15N] E6, 90 mM sodium chloride, 45 mM L-arginine, 45 mM L-glutamate, 9 mM DTT, 0.05 w/v sodium azide	100% D2O	180	7.4	ambient	283
9	3D HCCH-COSY	0.9 mM [U-100% 13C; U-100% 15N] E6, 90 mM sodium chloride, 45 mM L-arginine, 45 mM L-glutamate, 9 mM DTT, 0.05 w/v sodium azide	100% D2O	180	7.4	ambient	283
10	3D HNCO	1.13 mM [U-100% 13C; U-100% 15N] E6, 90 mM sodium chloride, 45 mM L-arginine, 45 mM L-glutamate, 9 mM DTT, 0.05 w/v sodium azide	90% H2O/10% D2O	180	7.4	ambient	283

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AvanceIII	750
2	Bruker	AvanceIII	600

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing, molecular dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	3	Guntert, Mumenthaler and Wuthrich
2	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	data analysis	CARA		Keller and Wuthrich
4	collection & processing	TOPSPIN		Bruker Biospin
5	refinement	CYANA	3	Guntert, Mumenthaler and Wuthrich

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.