1NZ1

Solution structure of the S. cerevisiae U6 Intramolecular stem-loop containing an SP phosphorothioate at nucleotide U80

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.8-1.2 mM RNA, 50 mM NaCL, pH 7.0	H2O	50 mM NaCl	7.0	ambient	283
2	HSQC	0.8-1.2 mM RNA, 50 mM NaCL, pH 7.0, 17 mg/mL PF1 Phage	H2O	50 mM NaCl	7.2	ambient	303
3	HSQC	0.8-1.2 mM RNA, 50 mM NaCL, pH 7.0	D2O	50 mM NaCl	7.0	ambient	303
4	2D NOESY	0.8-1.2 mM RNA, 50 mM NaCL, pH 7.0	D2O	50 mM NaCl	7.0	ambient	303
5	2D TOCSY	0.8-1.2 mM RNA, 50 mM NaCL, pH 7.0	D2O	50 mM NaCl	7.0	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	750
2	Bruker	DMX	600
3	Bruker	DMX	500
4	Bruker	DMX	400

NMR Refinement
Method	Details	Software
Torsion angle and molecular dynamics, simulated annealing, residual dipolar coupling		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	17
Representative Model	15 (lowest energy)

Additional NMR Experimental Information
Details	Solution structure based on 322 NOE derived distance restraints, 144 dihedral angle restraints, 25 hydrogen bond restraints, and 40 residual dipolar copupling restraints.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	processing	Felix	98	Accelrys
3	data analysis	Sparky	3	Goddard, T.D. and D.G. Kneller
4	structure solution	CNS	1.1	Brunger
5	refinement	X-PLOR	3.1	Brunger

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.