Experiment: 2QH4

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY (11echo and watergate)	1 mM unlabeled RNA, 10 mM sodium phosphate buffer, pH 6.3, 100 mM KCl, 50 uM EDTA, 0.2% sodium azide; 95% H2O, 5% D2O or 100% D2O	95% H2O, 5% D2O or 100% D2O	100 mM KCl	6.3	ambient	283
2	2D NOESY, 2D TOCSY, Natural abundance 2D 13C HSQC	1 mM unlabeled RNA, 10 mM sodium phosphate buffer, pH 6.3, 100 mM KCl, 50 uM EDTA, 0.2% sodium azide; 95% H2O, 5% D2O or 100% D2O	95% H2O, 5% D2O or 100% D2O	100 mM KCl	6.3	ambient	293
3	2D 15N-HMQC, 2D 15N-CPMG-NOESY, 2D JNN-HNN-COSY	1 mM 13C, 15N labeled RNA, 10 mM sodium phosphate buffer, pH 6.3, 100 mM KCl, 50 uM EDTA, 0.2% sodium azide; 95% H2O, 5% D2O or 100% D2O	95% H2O, 5% D2O or 100% D2O	100 mM KCl	6.3	ambient	283
4	2D 13C-HSQC, 2D HCCH-COCSY, 3D HCCH-TOCSY, 3D NOESY-HMQC, 2D 31P spin echo difference HCCH/HSQC/HMQC, 2D CT-CE-HSQC	1 mM 13C, 15N labeled RNA, 10 mM sodium phosphate buffer, pH 6.3, 100 mM KCl, 50 uM EDTA, 0.2% sodium azide; 95% H2O, 5% D2O or 100% D2O	95% H2O, 5% D2O or 100% D2O	100 mM KCl	6.3	ambient	293
5	2D 15N-HMQC	1 mM 13C, 15N G-only labeled RNA, 10 mM sodium phosphate buffer, pH 6.3, 100 mM KCl, 50 uM EDTA, 0.2% sodium azide; 95% H2O, 5% D2O or 100% D2O	95% H2O, 5% D2O or 100% D2O	100 mM KCl	6.3	ambient	283
6	2D 13C-HSQC, 2D filtered-edited NOESYs	1 mM 13C, 15N G-only labeled RNA, 10 mM sodium phosphate buffer, pH 6.3, 100 mM KCl, 50 uM EDTA, 0.2% sodium azide; 95% H2O, 5% D2O or 100% D2O	95% H2O, 5% D2O or 100% D2O	100 mM KCl	6.3	ambient	293

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

NMR Refinement
Method	Details	Software
simulated annealing	Structures are based on 404 NOE-derived distance contraints, 70 dihedral angle restraints, and 18 distance restraints from hydrogen bonds	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy, no restraint violation, consistent with residual dipolar couplings
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	processing	XwinNMR	2.6	Bruker
3	data analysis	AURELIA	3.108	Brunger
4	structure solution	X-PLOR	3.851	NIH
5	refinement	X-PLOR	3.851	NIH

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.