Experiment: 2A9X

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.8 mM BIV-2 peptide plus unlabeled 0.8 mM BIV TAR RNA	20 mM Sodium Acetate, D3, pH 5.0, 100% D2O	20 mM Na+	5	1 atm	298
2	2D NOESY	0.8 mM BIV-2 peptide plus unlabeled 0.8 mM BIV TAR RNA	20 mM Sodium Acetate, D3, pH 5.0, 100% D2O	20 mM Na+	5	1 atm	275
3	HCCH-COSY	0.8 mM BIV-2 peptide plus unlabeled 0.8 mM BIV TAR RNA	20 mM Sodium Acetate, D3, pH 5.0, 90% H2O, 10% D2O	20 mM Na+	5	1 atm	298
4	HCCH-TOCSY	0.8 mM BIV-2 peptide plus unlabeled 0.8 mM BIV TAR RNA	20 mM Sodium Acetate, D3, pH 5.0, 90% H2O, 10% D2O	20 mM Na+	5	1 atm	298
5	HNN-COSY	0.8 mM BIV-2 peptide plus unlabeled 0.8 mM BIV TAR RNA	20 mM Sodium Acetate, D3, pH 5.0, 90% H2O, 10% D2O	20 mM Na+	5	1 atm	275
6	F1fF2f-type 2D TOCSY	0.8 mM BIV-2 peptide plus unlabeled 0.8 mM BIV TAR RNA	20 mM Sodium Acetate, D3, pH 5.0, 90% H2O, 10% D2O	20 mM Na+	5	1 atm	298
7	F1fF2f-type 2D NOESY	0.8 mM BIV-2 peptide plus unlabeled 0.8 mM BIV TAR RNA	20 mM Sodium Acetate, D3, pH 5.0, 90% H2O, 10% D2O	20 mM Na+	5	1 atm	298
8	F1fF2f-type 2D NOESY	0.8 mM BIV-2 peptide plus unlabeled 0.8 mM BIV TAR RNA	20 mM Sodium Acetate, D3, pH 5.0, 90% H2O, 10% D2O	20 mM Na+	5	1 atm	275
9	3D 31P HETCOR etc	0.8 mM BIV-2 peptide plus unlabeled 0.8 mM BIV TAR RNA	20 mM Sodium Acetate, D3, pH 5.0, 90% H2O, 10% D2O	20 mM Na+	5	1 atm	298
10	IPAP-HSQC	0.8 mM BIV-2 peptide plus unlabeled 0.8 mM BIV TAR RNA	20 mM Sodium Acetate, D3, pH 5.0, 90% H2O, 10% D2O	20 mM Na+	5	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DMX	750

NMR Refinement
Method	Details	Software
Torsion Angle Molecular Dynamics		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.0	Bruker
2	processing	NMRPipe	2.3	Delaglio et al
3	structure solution	X-PLOR	2.9	Schwieters et al
4	data analysis	Sparky	3.110	Goddard and Kneller
5	refinement	X-PLOR	2.9	Schwieters et al

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.