1PUS

Solution Structure of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly-bound Product


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D_15N-separated_NOESY1MM MUTT, 1.3MM 8-OXO-DGMP, 15MM MGCL2, 4MM D11-TRIS-HCL, PH 7.5, 21MM NACL, 0.34MM NAN3.90% H2O/10% D2O21 mM NaCl7.5ambient295
22D NOESY1MM MUTT, 1.3MM 8-OXO-DGMP, 15MM MGCL2, 4MM D11-TRIS-HCL, PH 7.5, 21MM NACL, 0.34MM NAN3.90% H2O/10% D2O21 mM NaCl7.5ambient295
32D TOCSY1MM MUTT, 1.3MM 8-OXO-DGMP, 15MM MGCL2, 4MM D11-TRIS-HCL, PH 7.5, 21MM NACL, 0.34MM NAN3.90% H2O/10% D2O21 mM NaCl7.5ambient295
43D_13C-separated_NOESY1MM MUTT, 1.3MM 8-OXO-DGMP, 15MM MGCL2, 4MM D11-TRIS-HCL, PH 7.5, 21MM NACL, 0.34MM NAN3.90% H2O/10% D2O21 mM NaCl7.5ambient295
512C/13C-filtered-NOESY-HSQC1MM MUTT, 1.3MM 8-OXO-DGMP, 15MM MGCL2, 4MM D11-TRIS-HCL, PH 7.5, 21MM NACL, 0.34MM NAN3.90% H2O/10% D2O21 mM NaCl7.5ambient295
6HNCA1MM MUTT, 1.3MM 8-OXO-DGMP, 15MM MGCL2, 4MM D11-TRIS-HCL, PH 7.5, 21MM NACL, 0.34MM NAN3.90% H2O/10% D2O21 mM NaCl7.5ambient295
7NHCACB1MM MUTT, 1.3MM 8-OXO-DGMP, 15MM MGCL2, 4MM D11-TRIS-HCL, PH 7.5, 21MM NACL, 0.34MM NAN3.90% H2O/10% D2O21 mM NaCl7.5ambient295
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianUNITYPLUS600
NMR Refinement
MethodDetailsSoftware
simulated annealing torsion angle dynamicsthe structures are based on 1746 NOE-derived distance constraints, 186 dihedral angle restraints derived from TALOS, 82 distance restraints from hydrogen bonds and 3 assumed distances ligand/protein (see Case 4, Table 1 in reference).NMRPipe
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations
Conformers Calculated Total Number50
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1processingNMRPipe2.1F. Delaglio
2structure solutionCNS1.1A. Brunger et al.
3data analysisTALOS1999.019.15.47Cornilecu, Delaglio and Bax
4refinementCNS1.1A. Brunger et al.