2MIV | pdb_00002miv

NMR studies of N2-guanine adducts derived from the tumorigen dibenzo[a,l]pyrene in DNA: Impact of adduct stereochemistry, size, and local DNA structure on solution conformations


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-1H NOESY1.5 mM DB[a,l]P covalently bound to 11mer DNA duplex, 100 mM NaCl, 10 mM Na2HPO4, 25 mM DSS100% D2O6.8
22D 1H-1H TOCSY1.5 mM DB[a,l]P covalently bound to 11mer DNA duplex, 100 mM NaCl, 10 mM Na2HPO4, 25 mM DSS100% D2O6.8
32D 1H-1H NOESY1.5 mM DB[a,l]P covalently bound to 11mer DNA duplex, 100 mM NaCl, 10 mM Na2HPO4, 25 mM DSS90% H2O/10% D2O6.8
42D 1H-1H COSY1.5 mM DB[a,l]P covalently bound to 11mer DNA duplex, 100 mM NaCl, 10 mM Na2HPO4, 25 mM DSS100% D2O6.8
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE500
NMR Refinement
MethodDetailsSoftware
molecular dynamicsSparky
NMR Ensemble Information
Conformer Selection Criteriarepresentative structures
Conformers Calculated Total Number1000
Conformers Submitted Total Number5
Representative Model1 (closest to the average)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1data analysisSparkyGoddard
2chemical shift assignmentSparkyGoddard
3collectionTopSpinBruker Biospin
4refinementAmberCase, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman