7YWQ

Solution structure of homodimeric Capsid protein (residues 17-95) of Tick-borne encephalitis virus (d16-TBEVC)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.4 mM [U-99% 13C; U-99% 15N] d16-TBEVC, 50 mM NaCl, 50 mM sodium phosphate, 5 % glycerol	95% H2O/5% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
2	2D 1H-13C HSQC	0.4 mM [U-99% 13C; U-99% 15N] d16-TBEVC, 50 mM NaCl, 50 mM sodium phosphate, 5 % glycerol	95% H2O/5% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
3	3D HNCO	0.4 mM [U-99% 13C; U-99% 15N] d16-TBEVC, 50 mM NaCl, 50 mM sodium phosphate, 5 % glycerol	95% H2O/5% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
4	3D HCACO	0.4 mM [U-99% 13C; U-99% 15N] d16-TBEVC, 50 mM NaCl, 50 mM sodium phosphate, 5 % glycerol	95% H2O/5% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
5	3D HNCA	0.4 mM [U-99% 13C; U-99% 15N] d16-TBEVC, 50 mM NaCl, 50 mM sodium phosphate, 5 % glycerol	95% H2O/5% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
6	3D HNCACB	0.4 mM [U-99% 13C; U-99% 15N] d16-TBEVC, 50 mM NaCl, 50 mM sodium phosphate, 5 % glycerol	95% H2O/5% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
7	3D CBCA(CO)NH	0.4 mM [U-99% 13C; U-99% 15N] d16-TBEVC, 50 mM NaCl, 50 mM sodium phosphate, 5 % glycerol	95% H2O/5% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
8	3D HCCH-TOCSY	0.4 mM [U-99% 13C; U-99% 15N] d16-TBEVC, 50 mM NaCl, 50 mM sodium phosphate, 5 % glycerol	95% H2O/5% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
9	3D 1H-15N NOESY	0.4 mM [U-99% 13C; U-99% 15N] d16-TBEVC, 50 mM NaCl, 50 mM sodium phosphate, 5 % glycerol	95% H2O/5% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
10	3D 1H-13C NOESY	0.4 mM [U-99% 13C; U-99% 15N] d16-TBEVC, 50 mM NaCl, 50 mM sodium phosphate, 5 % glycerol	95% H2O/5% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.5	Bruker Biospin
2	processing	TopSpin	3.5	Bruker Biospin
3	data analysis	CcpNmr Analysis	2.5.2	CCPN
4	peak picking	CcpNmr Analysis	2.5.2	CCPN
5	chemical shift assignment	CcpNmr Analysis	2.5.2	CCPN
6	structure calculation	X-PLOR NIH	3.2	Schwieters, Kuszewski, Tjandra and Clore
7	refinement	X-PLOR NIH	3.2	Schwieters, Kuszewski, Tjandra and Clore
8	processing	HADDOCK	2.2	Bonvin

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.