1OTR

Solution Structure of a CUE-Ubiquitin Complex


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D_15N-separated_NOESY1 mM U-15N,13C Cue2 + 1 mM Ubiquitin; 20 mM sodium phosphate buffer, pH 7.0, 0.2% NaN390% H2O/10% D2O20 mM sodium phosphate, pH 7.0, 0.2% NaN37.01 atm298
23D_13C-separated_NOESY1 mM U-15N,13C Cue2 + 1 mM Ubiquitin; 20 mM sodium phosphate buffer, pH 7.0, 0.2% NaN399.996% D2O20 mM sodium phosphate, pH 7.0, 0.2% NaN37.01 atm298
33D_13C-filtered,_13C-edited_NOESY1 mM Cue2 + 1 mM U-15N,13C Ubiquitin; 20 mM sodium phosphate buffer, pH 7.0, 0.2% NaN390% H2O/10% D2O20 mM sodium phosphate, pH 7.0, 0.2% NaN37.01 atm298
42D_DOUBLE_HALF-FILTERED_NOESY1 mM Cue2 + 1 mM U-15N,13C Ubiquitin; 20 mM sodium phosphate buffer, pH 7.0, 0.2% NaN399.996% D2O20 mM sodium phosphate, pH 7.0, 0.2% NaN37.01 atm298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA600
NMR Refinement
MethodDetailsSoftware
torsion angle dynamics and simulated annealingThe structures are based on a total of 3328 distance restraints, including 3238 NOE-derived distance restraints [2560 unambiguous and 678 ambiguous restraints], 90 hydrogen bonding distance restraints, and 150 torsion angle restraints.VNMR
NMR Ensemble Information
Conformer Selection CriteriaThe submitted conformer models are the 20 structures with the lowest restraint energies, restraint violations, and RMS deviations from ideal covalent geometry
Conformers Calculated Total Number80
Conformers Submitted Total Number20
Representative Model1 (closest to the average)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionVNMR6.1bVarian
2processingFelix98.0 and 2000Accelrys
3data analysisFelix98.0 and 2000Accelrys
4structure solutionCNS1.1Brunger et al.
5structure solutionARIA1.2Linge and Nilges
6refinementARIA1.2Linge and Nilges
7refinementCNS1.1Brunger et al.