2KEQ | pdb_00002keq

Solution structure of DnaE intein from Nostoc punctiforme


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D 1H-15N NOESY2 mM [U-20% 13C; U-99% 15N] NpuDnaE-3, 10 mM sodium phosphate-490% H2O/10% D2O0.016.0ambient298
23D 1H-13C NOESY2 mM [U-99% 13C; U-99% 15N] NpuDnaE-1, 10 mM sodium phosphate-290% H2O/10% D2O0.016.0ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA800
2VarianINOVA600
NMR Refinement
MethodDetailsSoftware
molecular dynamicsCYANA
NMR Ensemble Information
Conformer Selection Criteriatarget function
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (closest to the average)
Additional NMR Experimental Information
Details3D 1H-15N NOESY and 3D 1H-13C NOESY spectra were recorded with a mixing time of 80 and 70 msec, respectively.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1structure solutionCYANA2.1Guntert, Mumenthaler and Wuthrich
2refinementAmber8Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, Kollm