1NBK

The structure of RNA aptamer for HIV Tat complexed with two argininamide molecules

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1.7mM RNA U-15N,13C; 6.8mM argininamide; 10mM sodium phosphate buffer; 30mM NaCl; 0.1mM EDTA	95% H2O/5% D2O		6.7	ambient	278
2	3D_13C-separated_NOESY	1.7mM RNA U-15N,13C; 6.8mM argininamide; 10mM sodium phosphate buffer; 30mM NaCl; 0.1mM EDTA	100% D2O		6.7	ambient	308
3	2D NOESY	1.7mM RNA; 6.8mM argininamide; 10mM sodium phosphate buffer; 30mM NaCl; 0.1mM EDTA	95% H2O/5% D2O		6.7	ambient	278
4	2D NOESY	1.7mM RNA; 6.8mM argininamide; 10mM sodium phosphate buffer; 30mM NaCl; 0.1mM EDTA	100% D2O		6.7	ambient	308
5	2D TOCSY	1.7mM RNA; 6.8mM argininamide; 10mM sodium phosphate buffer; 30mM NaCl; 0.1mM EDTA	100% D2O		6.7	ambient	308
6	DQF-COSY	1.7mM RNA; 6.8mM argininamide; 10mM sodium phosphate buffer; 30mM NaCl; 0.1mM EDTA	100% D2O		6.7	ambient	308
7	1H-31P HetCor	1.7mM RNA; 6.8mM argininamide; 10mM sodium phosphate buffer; 30mM NaCl; 0.1mM EDTA	100% D2O		6.7	ambient	308
8	spin echo difference CT 1H-13C HSQC	1.7mM RNA U-15N,13C; 6.8mM argininamide; 10mM sodium phosphate buffer; 30mM NaCl; 0.1mM EDTA	100% D2O		6.7	ambient	308
9	HNN-COSY	1.7mM RNA U-15N,13C; 6.8mM argininamide; 10mM sodium phosphate buffer; 30mM NaCl; 0.1mM EDTA	95% H2O/5% D2O		6.7	ambient	278
10	HNN-COSY	1.7mM RNA U-15N,13C; 6.8mM argininamide; 10mM sodium phosphate buffer; 30mM NaCl; 0.1mM EDTA	100% D2O		6.7	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number	1
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR	3.851	Brunger
2	refinement	X-PLOR	3.851	Brunger

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.