1SV1

NMR structure of the ThKaiA180C-CIIABD complex (25-structure ensemble)


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D_15N-separated_NOESY1.1 mM ThKaiA180C U-15N, 1.1 mM CIIABD, 20 mM NaCl, 20 mM Na2HPO4 pH 7.07 at 296K95% H2O/5% D2O20 mM NaCl, 20 mM NaPi7.0ambient323
24D_13C-separated_NOESY1.1 mM ThKaiA180C U-15N,13C, 1.1 mM CIIABD, 20 mM NaCl, 20 mM Na2HPO4 pH 7.07 at 296K100% D2O20 mM NaCl, 20 mM NaPi7.0ambient323
313C-edited/12C-filtered 3D NOESY1.1 mM ThKaiA180C U-15N,13C, 1.1 mM CIIABD, 20 mM NaCl, 20 mM Na2HPO4 pH 7.07 at 296K100% D2O20 mM NaCl, 20 mM NaPi7.0ambient323
43D_13C-separated_NOESY1.2 mM ThKaiA180C, 1.2 mM CIIABD U-15N,13C, 20 mM NaCl, 20 mM Na2HPO4 pH 7.07 at 296K100% D2O20 mM NaCl, 20 mM NaPi7.0ambient323
513C-edited/12C-filtered 3D NOESY0.8 mM ThKaiA180C U-15N,13C, 0.8 mM ThKaiA180C, 1.6 mM CIIABD U-15N,13C, 20 mM NaCl, 20 mM Na2HPO4 pH 7.07 at 296K100% D2O20 mM NaCl, 20 mM NaPi7.0ambient323
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA600
2VarianINOVA500
NMR Refinement
MethodDetailsSoftware
Distance geometry, Simulated annealingThe structure is based on 2420 total restraints: 1858 are NOE derived, 58 are from hydrogen bonds, 244 are dihedral angles and 260 are 13C chemical shifts.VNMR
NMR Ensemble Information
Conformer Selection Criterialowest energy structures that satisfy all experimental restraints
Conformers Calculated Total Number50
Conformers Submitted Total Number25
Representative Model11 (lowest energy)
Additional NMR Experimental Information
DetailsAssignments of ThKaiA180C and CIIABD were performed through CBCA(CO)NH, CBCANH, HBHA(CO)NH and HC(C)H-COSY experiments.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionVNMR6.1 Rev. C
2processingNMRPipe2.1 Rev. 2002.044.17.08
3data analysisPIPP4.2.6
4structure solutionXPLOR-NIH2.9.1
5refinementXPLOR-NIH2.9.1