5M1G

Structure of a Spumaretrovirus Gag central domain reveals an ancient retroviral capsid

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.3 nM [U-13C; U-15N] GAG protein, 0.5 mM [U-13C; U-15N; U-2H] GAG protein	95% H2O/5% D2O	20mM NaCl, 20mM Tris mM	7	1 Pa	298	Bruker AVANCE 950
2	3D 1H-13C NOESY	0.3 nM [U-13C; U-15N] GAG protein, 0.5 mM [U-13C; U-15N; U-2H] GAG protein	95% H2O/5% D2O	20mM NaCl, 20mM Tris mM	7	1 Pa	298	Bruker AVANCE 950

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	950
2	Bruker	AVANCE	800
3	Bruker	AVANCE	700
4	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		ARIA

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	chemical shift assignment	CARA		Keller and Wuthrich
2	structure calculation	ARIA		Linge, O'Donoghue and Nilges

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.