1XHP

Solution Structure of the Extended U6 ISL as Observed in the U2/U6 complex from Saccharomyces cerevisiae

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1mM extended U6 ISL RNA; 90% H2O; 10% D2O	90% H2O/10% D2O		6.9		283
2	2D NOESY	1mM extended U6 ISL RNA; 99.99% D2O	99.99% D2O		7.5		303
3	2D TOCSY	1mM extended U6 ISL RNA; 99.99% D2O	99.99% D2O		7.5		303
4	3D_13C-separated_NOESY	1mM 13C,15N labeled extended U6 ISL RNA; 99.99% D2O	99.99% D2O		7.5		303
5	3D [1H-13C-1H] HCCH-TOCSY	1mM 13C,15N labeled extended U6 ISL RNA; 99.99% D2O	99.99% D2O		7.5		303
6	3D [1H-13C-1H] HCCH -COSY	1mM 13C,15N labeled extended U6 ISL RNA; 99.99% D2O	99.99% D2O
7	2D [15N-1H] HNN-COSY	1mM 13C,15N labeled extended U6 ISL RNA; 90% H2O; 10% D2O	90% H2O/10% D2O		6.9		298
8	J-modulated [13C-1H] CT-HSQC	1mM 13C,15N labeled extended U6 ISL RNA; 17 mg/ml pf1 bacteriophage; 90% H2O; 10% D2O	90% H2O/10% D2O		7.5		303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600
2	Bruker	DMX	750
3	Varian	INOVA	600
4	Varian	INOVA	800

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics, molecular dynamics, residual dipolar couplings, conformational database potentials	435 NOE distance constraints, 244 dihedral angle restraints, 66 hydrogen bond restraints, 77 residual dipolar couplings	XwinNMR

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	XwinNMR	3.5	Bruker
2	processing	VNMR	1.1	Varian
3	processing	NMRPipe	97.027.12.56	Bax
4	data analysis	Sparky	3.105	Goddard and Kneller
5	structure solution	CNS	1.1	Brunger
6	structure solution	XPLOR-NIH	2.9.7	Clore, Kuszewski, Schwieters, Tjandra
7	refinement	XPLOR-NIH	2.9.7

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.