1BAU

NMR STRUCTURE OF THE DIMER INITIATION COMPLEX OF HIV-1 GENOMIC RNA, MINIMIZED AVERAGE STRUCTURE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOE IN D2O	D2O AND H2O		100 mM NACL	6.4		298
2	2D NOE IN WATER	D2O AND H2O		100 mM NACL	6.4		298
3	DQF-COSY	D2O AND H2O		100 mM NACL	6.4		298

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

NMR Refinement
Method	Details	Software
	RANDOMLY GENERATED STRUCTURES WERE FOLDED IN DYANA USING NMR DRIVEN STRUCTURAL RESTRAINTS. 34 STRUCTURES SHOWING LOWEST TARGET FUNCTION VALUES AND NO CONSISTENT VIOLATIONS OF NMR RESTRAINTS WERE INDIVIDUALLY SUBJECTED TO RESTRAINED ENERGY MINIMIZATION IN AMBER 4.1. FOR DETAILS OF REFINEMENT PROTOCOL, PLEASE REFER TO THE REFERENCE ABOVE.	DYANA

NMR Ensemble Information
Conformer Selection Criteria	LOWEST NMR CONSTRAINT VIOLATIONS AND LOWEST AMBER ENERGY.
Conformers Calculated Total Number	34
Conformers Submitted Total Number	1

Additional NMR Experimental Information
Details	INTERPROTON-DISTANCE INFORMATION (IN THE FORM OF NOE CROSS-PEAKS) WAS COLLECTED FROM 2D NOE EXPERIMENTS IN D2O AS WELL AS IN 90% H2O FOR NON-EXCHANGEABLE AND EXCHANGEABLE PROTONS, RESPECTIVELY. 2D NOE EXPERIMENTS WERE CARRIED OUT AT 50, 80, 200 AND 400 M SEC MIXING TIMES. COUPLING CONSTANTS AND SUGAR CONFORMATIONS WERE DEDUCED FROM DQF-COSY EXPERIMENTS.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	DYANA	1.4	GUNTERT,WUTHRICH
2	structure solution	DYANA
3	structure solution	Amber	4.1

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.