Experiment: 5M4T

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNHA	0.5 mM [U-15N] Variant surface glycoprotein MITat1.1, 50 mM sodium phosphate, 150 mM sodium chloride	90% H2O/10% D2O	50 sodium phosphate, 150 sodium chloride mM	6.0	1 bar	298	Bruker DRX 600
2	2D 1H-15N HSQC	0.5 mM [U-15N] Variant surface glycoprotein MITat1.1, 50 mM sodium phosphate, 150 mM sodium chloride	90% H2O/10% D2O	50 sodium phosphate, 150 sodium chloride mM	6.0	1 bar	298	Bruker DRX 800
3	3D 1H-15N TOCSY	0.5 mM [U-15N] Variant surface glycoprotein MITat1.1, 50 mM sodium phosphate, 150 mM sodium chloride	90% H2O/10% D2O	50 sodium phosphate, 150 sodium chloride mM	6.0	1 bar	298	Bruker DRX 800
4	3D 1H-15N NOESY	0.5 mM [U-15N] Variant surface glycoprotein MITat1.1, 50 mM sodium phosphate, 150 mM sodium chloride	90% H2O/10% D2O	50 sodium phosphate, 150 sodium chloride mM	6.0	1 bar	298	Bruker DRX 800
5	2D DQF-COSY	0.5 mM Variant surface glycoprotein MITat1.1, 50 mM sodium phosphate, 150 mM sodium chloride	90% H2O/10% D2O	50 sodium phosphate, 150 sodium chloride mM	6.0	1 bar	298	Bruker DRX 600
6	2D 1H-1H TOCSY	0.5 mM Variant surface glycoprotein MITat1.1, 50 mM sodium phosphate, 150 mM sodium chloride	90% H2O/10% D2O	50 sodium phosphate, 150 sodium chloride mM	6.0	1 bar	298	Bruker DRX 600
7	2D 1H-1H NOESY	0.5 mM Variant surface glycoprotein MITat1.1, 50 mM sodium phosphate, 150 mM sodium chloride	90% H2O/10% D2O	50 sodium phosphate, 150 sodium chloride mM	6.0	1 bar	298	Bruker DRX 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DRX	600
3	Bruker	DRX	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	35
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Azara		Boucher
2	chemical shift assignment	ANSIG		Kraulis
3	structure calculation	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.