1ATO

THE STRUCTURE OF THE ISOLATED, CENTRAL HAIRPIN OF THE HDV ANTIGENOMIC RIBOZYME, NMR, 10 STRUCTURES

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	NOESY-JR				6.55		298
2	NOESY				6.55		298
3	TOCSY				6.55		298
4	13C1H-HMQC				6.55		298
5	31P1H-HETCOR				6.55		298
6	31P1H-HETERO-HOMO-TOCSY				6.55		298
7	31P1H-HETERO-TOCSY-NOESY				6.55		298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY	400
2	Bruker	AM	500
3	Bruker	AMX	600
4	Bruker	AMX	750

NMR Refinement
Method	Details	Software
SIMULATED ANNEALING, RESTRAINED MOLECULAR DYNAMICS	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	LEAST RESTRAINT VIOLATION, LOWEST ENERGY
Conformers Calculated Total Number	70
Conformers Submitted Total Number	10

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.1	BRUNGER
2	structure solution	X-PLOR	3.1

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.