1XV6 | pdb_00001xv6

The solution structure of 2',5'-linked 3'-O-(2-methoxyethyl)-RNA hairpin

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.9mM hairpin, 50mM NaCl	100% D2O	50mM NaCl	7.4	ambient	303
2	DQF-COSY	0.9mM hairpin, 50mM NaCl	100% D2O	50mM NaCl	7.4	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing, energy minimization	structures were refined by NMR restrained molecular dynamics in two stages using a generalized born (GB) implicit solvation model. The resulting structures were subjected to energy minimization. 2',5' phosphodiester linkages between residues, O3* of each ribose modified by methoxyethyl.	VNMR

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	30
Conformers Submitted Total Number	30
Representative Model	18 (closest to the average)

Additional NMR Experimental Information
Details	Structure was determined using standard 2D homo- and heteronuclear techniques.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.1B	Varian
2	processing	Felix	2000	Accelerys
3	refinement	Amber	6	Kollman et al.

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 R01GM157729.