2JW8

Solution structure of stereo-array isotope labelled (SAIL) C-terminal dimerization domain of SARS coronavirus nucleocapsid protein

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5mM SAIL-C-terminal dimerization domain of SARS coronavirus nucleocapsid protein, 10mM sodium phosphate, 50mM NaCl, 1mM EDTA, 1mM DSS	90% H2O/10% D2O	50	6.0	AMBIENT	303
2	2D 1H-13C HSQC	0.5mM SAIL-C-terminal dimerization domain of SARS coronavirus nucleocapsid protein, 10mM sodium phosphate, 50mM NaCl, 1mM EDTA, 1mM DSS	90% H2O/10% D2O	50	6.0	AMBIENT	303
3	3D HNCA	0.5mM SAIL-C-terminal dimerization domain of SARS coronavirus nucleocapsid protein, 10mM sodium phosphate, 50mM NaCl, 1mM EDTA, 1mM DSS	90% H2O/10% D2O	50	6.0	AMBIENT	303
4	3D HN(CO)CA	0.5mM SAIL-C-terminal dimerization domain of SARS coronavirus nucleocapsid protein, 10mM sodium phosphate, 50mM NaCl, 1mM EDTA, 1mM DSS	90% H2O/10% D2O	50	6.0	AMBIENT	303
5	3D HCCH-TOCSY	0.5mM SAIL-C-terminal dimerization domain of SARS coronavirus nucleocapsid protein, 10mM sodium phosphate, 50mM NaCl, 1mM EDTA, 1mM DSS	90% H2O/10% D2O	50	6.0	AMBIENT	303
6	3D 1H-15N NOESY	0.5mM SAIL-C-terminal dimerization domain of SARS coronavirus nucleocapsid protein, 10mM sodium phosphate, 50mM NaCl, 1mM EDTA, 1mM DSS	90% H2O/10% D2O	50	6.0	AMBIENT	303
7	3D 1H-13C NOESY	0.5mM SAIL-C-terminal dimerization domain of SARS coronavirus nucleocapsid protein, 10mM sodium phosphate, 50mM NaCl, 1mM EDTA, 1mM DSS	90% H2O/10% D2O	50	6.0	AMBIENT	303
8	3D HNCACB	0.5mM SAIL-C-terminal dimerization domain of SARS coronavirus nucleocapsid protein, 10mM sodium phosphate, 50mM NaCl, 1mM EDTA, 1mM DSS	90% H2O/10% D2O	50	6.0	AMBIENT	303
9	3D HBHA(CO)NH	0.5mM SAIL-C-terminal dimerization domain of SARS coronavirus nucleocapsid protein, 10mM sodium phosphate, 50mM NaCl, 1mM EDTA, 1mM DSS	90% H2O/10% D2O	50	6.0	AMBIENT	303
10	3D CBCA(CO)NH	0.5mM SAIL-C-terminal dimerization domain of SARS coronavirus nucleocapsid protein, 10mM sodium phosphate, 50mM NaCl, 1mM EDTA, 1mM DSS	90% H2O/10% D2O	50	6.0	AMBIENT	303

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

NMR Refinement
Method	Details	Software
simulated annealing, TORSION ANGLE DYNAMICS		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CYANA		Goddard
2	structure solution	CYANA	2.2	Guntert, Mumenthaler and Wuthrich
3	refinement	CYANA	2.2	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.