Experiment: 2O33

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.5 mM unlabeled RNA; 50 mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM NaCl	7.0	ambient	283
2	2D NOESY	0.5 mM unlabeled RNA; 50 mM NaCl; 99.99% D2O	99.99% D2O	50 mM NaCl	7.0	ambient	303
3	2D HNC(O)	0.5 mM 13C/15N RNA; 50 mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM NaCl	7.0	ambient	283
4	2D HCC	0.5 mM 13C/15N RNA; 50 mM NaCl; 99.99% D2O	99.99% D2O	50 mM NaCl	7.0	ambient	303
5	2D 13C-1H CT-HSQC	0.5 mM 13C/15N RNA; 50 mM NaCl; 99.99% D2O	99.99% D2O	50 mM NaCl	7.0	ambient	303
6	3D 13C-separated TOCSY	0.5 mM 13C/15N RNA; 50 mM NaCl; 99.99% D2O	99.99% D2O	50 mM NaCl	7.0	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	750
2	Varian	INOVA	900

NMR Refinement
Method	Details	Software
simulated annealing molecular dynamics torsion angle dynamics		CNS

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)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS	1.1	Brunger, Adams, Clore, Delano, Gros, Grossekunstleve, Jiang, Kuszewski, Nilges, Pannu, Read, Rice, Simonson, Warren
2	refinement	X-PLOR	2.11.0	Schwieters, Kuszewski, Tjandra, Clore

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.