2GG1

NMR solution structure of domain III of the E-protein of tick-borne Langat flavivirus (includes RDC restraints)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.7mM Langat E-protein domain III, U-15N,13C, 20mM Bis-Tris, 10mM NaCl, 95% H2O, 5% D2O	95% H2O/5% D2O	10mM NaCl	6.2	Ambient	298
2	3D_15N-separated_NOESY
3	HNHA
4	HNCO-J

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750
2	Bruker	AVANCE	600
3	Bruker	AVANCE	500
4	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
distance geometry simulated annealing		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA	2.2	M. Nilges
2	refinement	CNS	1.1	Alex Brunger

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.