1M5L

Structure of wild-type and mutant internal loops from the SL-1 domain of the HIV-1 packaging signal

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1.4 mM RNA, 10 mM sodium phosphate, 0.1 mM EDTA	D2O, H2O	10 mM sodium phosphate	6.5	ambient	300
2	2D TOCSY	1.4 mM RNA, 10 mM sodium phosphate, 0.1 mM EDTA	D2O, H2O	10 mM sodium phosphate	6.5	ambient	300
3	2D DQF-COSY	1.4 mM RNA, 10 mM sodium phosphate, 0.1 mM EDTA	D2O, H2O	10 mM sodium phosphate	6.5	ambient	300
4	2D ROESY	1.4 mM RNA, 10 mM sodium phosphate, 0.1 mM EDTA	D2O, H2O	10 mM sodium phosphate	6.5	ambient	300
5	2D H-P HETCOR	1.4 mM RNA, 10 mM sodium phosphate, 0.1 mM EDTA	D2O, H2O	10 mM sodium phosphate	6.5	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600
2	Bruker	DRX	500
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	14 structures with the least restraint violations and the lowest energy; 1 ENERGY-MINIMIZED AVERAGE OF THE 14 CONVERGED STRUCTURES
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (minimized average structure)

Additional NMR Experimental Information
Details	ENERGY-MINIMIZED AVERAGE OF 14 CONVERGED STRUCTURES

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	bruker
2	data analysis	Felix	97	Accelrys
3	structure solution	X-PLOR	3.851	Brunger, A.T.
4	refinement	X-PLOR	3.851	Brunger, A.T.

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.