2MIW | pdb_00002miw

Nuclear magnetic resonance 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
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE500
NMR Refinement
MethodDetailsSoftware
molecular dynamicsTopSpin
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations
Conformers Calculated Total Number1000
Conformers Submitted Total Number1
Representative Model1 (fewest violations)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionTopSpinBruker Biospin
2processingTopSpinBruker Biospin
3data analysisSparkyGoddard
4chemical shift assignmentSparkyGoddard
5refinementAmberCase, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman