1XU6

Structure of the C-terminal domain from Trypanosoma brucei Variant Surface Glycoprotein MITat1.2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-SEPARATED_NOESY	1MM 15N-LABELLED C-TERMINAL DOMAIN OF MITAT1.2, 50MM SODIUM PHOSPHATE, PH 6.5, 100MM SODIUM CHLORIDE, 0.05% SODIUM AZIDE, 90% H2O, 10% D2O; 1MM 15N,13C-LABELLED C- TERMINAL DOMAIN OF MITAT1.2, 50MM SODIUM PHOSPHATE, PH 6.5, 100MM SODIUM CHLORIDE, 0.05% SODIUM AZIDE, 90% H2O, 10% D2O			6.5	1 ATMOSPHERE ATM	298
2	3D_ 13C-SEPARATED_NOESY	1MM 15N-LABELLED C-TERMINAL DOMAIN OF MITAT1.2, 50MM SODIUM PHOSPHATE, PH 6.5, 100MM SODIUM CHLORIDE, 0.05% SODIUM AZIDE, 90% H2O, 10% D2O; 1MM 15N,13C-LABELLED C- TERMINAL DOMAIN OF MITAT1.2, 50MM SODIUM PHOSPHATE, PH 6.5, 100MM SODIUM CHLORIDE, 0.05% SODIUM AZIDE, 90% H2O, 10% D2O			6.5	1 ATMOSPHERE ATM	298
3	CLEANEX	1MM 15N-LABELLED C-TERMINAL DOMAIN OF MITAT1.2, 50MM SODIUM PHOSPHATE, PH 6.5, 100MM SODIUM CHLORIDE, 0.05% SODIUM AZIDE, 90% H2O, 10% D2O; 1MM 15N,13C-LABELLED C- TERMINAL DOMAIN OF MITAT1.2, 50MM SODIUM PHOSPHATE, PH 6.5, 100MM SODIUM CHLORIDE, 0.05% SODIUM AZIDE, 90% H2O, 10% D2O			6.5	1 ATMOSPHERE ATM	298

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

NMR Refinement
Method	Details	Software
TORSION ANGLE DYNAMICS, SIMULATED ANNEALING	719 UNAMBIGUOUS AND 121 AMBIGUOUS NON-DEGENERATE DISTANCE RESTRAINTS, 24 PAIRS OF DIHEDRAL RESTRAINTS FROM TALOS, AND 20 HYDROGEN BONDS.	ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	60
Representative Model	1 (n/a)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA	1.1	NILGES
2	structure solution	AZARA	2.7
3	structure solution	ANSIG	3.3
4	structure solution	CNS	1.1
5	structure solution	ARIA	1.1

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.