1TJZ

Solution Structure of the Active Site Stem-Loop of the VS Ribozyme

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1 mM VSVI RNA, 90% H2O, 10% D2O	90% H2O/10% D2O		6.0	ambient	283
2	2D NOESY	1 mM VSVI RNA, 90% H2O, 10% D2O	100% D2O		6.0	ambient	293
3	DQF-COSY	1 mM VSVI RNA, 90% H2O, 10% D2O	100% D2O		6.0	ambient	293
4	2D TOCSY	1 mM VSVI RNA, 90% H2O, 10% D2O	100% D2O		6.0	ambient	293
5	3D_13C-separated_NOESY	1 mM VSVI RNA U-15N,13C	100% D2O		6.0	ambient	293
6	2D NOESY	1 mM VSVI RNA	100% D2O		6.0	ambient	293

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

NMR Refinement
Method	Details	Software
The structure calculations utilized standard simulated annealing protocols.	The final structures are based on a total of 699 restraints: 582 NOE-derived restraints, 52 dihedral angle restraints, 9 planarity restraints, and 56 distance restraints from hydrogen bonds.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined from restraints derived from homo- and heteronuclear experiments.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.5
2	data analysis	Sparky	3.106
3	structure solution	CNS	1.1
4	processing	XwinNMR	3.5
5	refinement	CNS	1.1

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.