1JS7 | pdb_00001js7

Solution Structure of dAAUAA DNA Bulge

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D_NOESY	3.8mm in duplex; 10mm phosphate buffer; 100 mm NaCl; 0.05mm EDTA	100% D2O	100mm Na+	7	ambient	300
2	E-COSY	3.8mm in duplex; 10mm phosphate buffer; 100 mm NaCl; 0.05mm EDTA	100% D2O	100mm Na+	7	ambient	300
3	31P-1H_heteronuclear_correlated	3.8mm in duplex; 100 mm NaCl; 0.05mm EDTA	100% D2O	100mm Na+	7	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600
3	Varian	INOVA	750

NMR Refinement
Method	Details	Software
matrix relaxation, torsion angle dynamics, ENERGY MINIMIZATION	the structures are based on a total of 932 restraints, 671 are NOE-derived distance constraints, 235 dihedral angle restraints, 26 distance restraints from hydrogen bonds.	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	400
Conformers Submitted Total Number	15

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	3	Delaglio et al.
2	iterative matrix relaxation	MARDIGRAS	3.2	Borgias, B.A., James, T.L.
3	structure solution	DYANA	1.5	Guentert, P., Mumenthaler, C., Wuetrich, K.
4	refinement	Amber	5.0	Weiner, S.j., Kollman, P.A., Nguyen, D.T., Case, D.A.
5	data analysis	Amber	5.0	Weiner, S.j., Kollman, P.A., Nguyen, D.T., Case, D.A.

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.