2L4L

Structural insights into the cTAR DNA recognition by the HIV-1 Nucleocapsid protein: role of sugar deoxyriboses in the binding polarity of NC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1 mM HIV-1 nucleocapsid protein NCp7(11-55)-1, 1 mM DNA, 10 % D2O-3, 90 % H2O-4, 3 mM RZN-5	90% H2O/10% D2O		6.5	ambient	298
2	2D 1H-1H COSY	1 mM HIV-1 nucleocapsid protein NCp7(11-55)-1, 1 mM DNA, 10 % D2O-3, 90 % H2O-4, 3 mM RZN-5	90% H2O/10% D2O		6.5	ambient	298
3	2D 1H-1H TOCSY	1 mM HIV-1 nucleocapsid protein NCp7(11-55)-1, 1 mM DNA, 10 % D2O-3, 90 % H2O-4, 3 mM RZN-5	90% H2O/10% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.