1LVS | pdb_00001lvs

THE SOLUTION STRUCTURE OF D(G4T4G3)2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	5 mM dG4T4G3 per strand; 90%H2O, 10% D2O; 50 mM NaCl; pH 7.2	90% H2O/10% D2O	50 mM	7.2	ambient	273
2	PE-COSY	5 mM dG4T4G3 per strand; 90%H2O, 10% D2O; 50 mM NaCl; pH 7.2	90% H2O/10% D2O	50 mM	7.2	ambient	298
3	2D TOCSY	5 mM dG4T4G3 per strand; 90%H2O, 10% D2O; 50 mM NaCl; pH 7.2	90% H2O/10% D2O	50 mM	7.2	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	DRX	500

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics	517 NOE-derived distance restraints associated with the nonexchangeable and exchangeable protons; 24 hydrogen-bond restraints; 95 torsion angle restraints for sugar moieties. Thirty 250 ps simulated annealing calculations at 800 K were initially performed. Further refinement via solvated MD simulations (750ps, TIP3P water, particle mesh Ewald method) followed by energy minimization.	VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations, structures with the lowest energy
Conformers Calculated Total Number	30
Conformers Submitted Total Number	10
Representative Model	10 (fewest violations, lowest energy)

Additional NMR Experimental Information
Details	This structure was determined using standard 2D homonuclear techniques.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.1A
2	processing	Felix	2000
3	refinement	Amber	6.0	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.