2KWG | pdb_00002kwg

Solution structure of a fully modified 2'-F/2'-OMe siRNA construct

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D DQF-COSY	2 mM RNA-1, 2 mM RNA-2	100% D2O	20	6.8	ambient	25
2	2D 1H-1H NOESY	2 mM RNA-1, 2 mM RNA-2	100% D2O	20	6.8	ambient	25
3	2D 1H-1H NOESY	2 mM RNA-1, 2 mM RNA-2	95% H2O/5% D2O	20	6.8	ambient	25
4	2D 1H-1H NOESY	2 mM RNA-1, 2 mM RNA-2	100% D2O	20	6.8	ambient	5
5	2D 1H-1H NOESY	2 mM RNA-1, 2 mM RNA-2	95% H2O/5% D2O	20	6.8	ambient	5
6	2D HP-COSY	2 mM RNA-1, 2 mM RNA-2	100% D2O	20	6.8	ambient	25
7	2D 1H-1H NOESY	2 mM RNA-1, 2 mM RNA-2	100% D2O	20	6.8	ambient	25

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	Uniform NMR System	800
2	Varian	Uniform NMR System	600

NMR Refinement
Method	Details	Software
simulated annealing	100 ps of NMR restrained simulated annealing calculations using a generalized Born implicit solvation model.	Sparky

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	chemical shift assignment	Sparky	3.115	Goddard
2	collection	VnmrJ	2.2C	Varian
3	structure solution	Amber	9	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
4	refinement	Amber	9	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm

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.