1K8N | pdb_00001k8n

NMR structure of the XBY2 DNA duplex, an analog of CK14 containing phosphorodithioate groups at C22 and C24

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1 mM duplex, 12 mM Na2HPO4, 8 mM NaH2PO4, 56 mM NaCl, 50 uM NaN3	90% H2O/10% D2O	100 mM	6.7	ambient	278
2	2D NOESY	1 mM duplex, 12 mM Na2HPO4,8 mM NaH2PO4, 56 mM NaCl, 50 uM NaN3	99.96% D2O	100 mM	6.7	ambient	288
3	DQF-COSY	1 mM duplex, 12 mM Na2HPO4,8 mM NaH2PO4, 56 mM NaCl, 50 uM NaN3	99.96% D2O	100 mM	6.7	ambient	278

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	750
2	Varian	UNITYPLUS	600

NMR Refinement
Method	Details	Software
molecular dynamics	Distance restraints were derived by MORASS 2.5 using a total relaxation matrix method. The deposited structure represents the average of 10 final structures	MORASS

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

Additional NMR Experimental Information
Details	Standard 2D homonuclear methods were used

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	iterative matrix relaxation	MORASS	2.5	Gorenstein
2	structure solution	Amber	5	Case and Kollman
3	refinement	Amber	5	Case and Kollman

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.