2ADN

Solution structure of the bacterial antitoxin CcdA: Implications for DNA and toxin binding

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.5mM CcdA U-15N,13C; 20mM phosphate buffer	90% H2O/10% D2O		6.5	ambient	298
2	3D_15N-separated_NOESY	0.5mM CcdA U-15N,13C; 20mM phosphate buffer	90% H2O/10% D2O		6.5	ambient	298
3	HNHA	0.5mM CcdA U-15N,13C; 20mM phosphate buffer	90% H2O/10% D2O		6.5	ambient	298
4	2D NOESY	0.5mM CcdA U-15N,13C; 20mM phosphate buffer	100% D2O		6.5	ambient	298
5	2D NOESY	0.5mM CcdA U-15N,13C; 20mM phosphate buffer	90% H2O/10% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number	200
Conformers Submitted Total Number	1
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS	1.1	Brunger
2	processing	NMRPipe		Delaglio
3	collection	VNMR
4	data analysis	NMRView		Johnson
5	refinement	CNS	1.1

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.