2JZN

Solution NMR structure of the productive complex between IIAMannose and IIBMannose of the mannose transporter of the E. coli phosphotransferase system


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
112C-filtered/13C-separated NOE0.5-1 mM see details IIAMan(H10E)+IIBMan100% D2O20 mM phosphate6.5ambient atm303
215N-SEPARATED/13C-EDITED NOE0.5-1 mM see details IIAMan(H10E)+IIBMan90% H2O/10% D2O20 mM phosphate6.5ambient atm303
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDMX500500
2BrukerDMX600600
3BrukerDRX600600
4BrukerDRX800800
NMR Refinement
MethodDetailsSoftware
conjoined rigid body/torsion angle simulated annealingCoordinates of IIAMan (1PDO) and IIBMan (2JZH) are treated as rigid bodies with the interfacial side chains given torsional degrees of freedom. Residues 130-134 of IIAMan are also given torsional degrees of freedom since intermolecular NOEs were observed involving these residues although they are not visible in the electron density map of the X-ray structure of free IIAMan. Further details in publication.X-PLOR NIH
NMR Ensemble Information
Conformer Selection Criteriarestrained regularized mean
Conformers Calculated Total Number120
Conformers Submitted Total Number1
Representative Model1 (minimized average structure)
Additional NMR Experimental Information
DetailsTriple resonance experiments for assignment. Quantitative J correlation experiments for heteronuclear scalar couplings. 3D and 2D isotope filtered/isotope-separated NOE experiments for intermolecular NOEs.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1structure solutionX-PLOR NIH2.18.1Schwieters, Kuszewski, and Clore
2refinementX-PLOR NIH2.18.1Schwieters, Kuszewski, and Clore