1XFL

Solution Structure of Thioredoxin h1 from Arabidopsis Thaliana


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D_15N-SEPARATED_NOESY0.5 MM U-15N,13C At3G51030;10MM PHOSPHATE BUFFER; 50MM KCL; 90% H2O, 10% D2O90% H2O/10% D2O50 mM KCL5.5AMBIENT298
23D_ 13C-SEPARATED_NOESY0.5 MM U-15N,13C At3G51030;10MM PHOSPHATE BUFFER; 50MM KCL; 90% H2O, 10% D2O90% H2O/10% D2O50 mM KCL5.5AMBIENT298
33D 13C- SEPARATED NOESY-AROMATIC0.5 MM U-15N,13C At3G51030;10MM PHOSPHATE BUFFER; 50MM KCL; 90% H2O, 10% D2O90% H2O/10% D2O50 mM KCL5.5AMBIENT298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDRX600
NMR Refinement
MethodDetailsSoftware
TORSION ANGLE DYNAMICS FOLLOWED BY CARTESIAN MOLECULAR DYNAMICS IN EXPLICIT SOLVENTINITIAL STRUCTURES WERE GENERATED USING THE CANDID MODULE OF CYANA. ADDITIONAL NOE ASSIGNMENTS WERE DETERMINED MANUALLY. PHI AND PSI TORSION ANGLE CONSTRAINTS WERE GENERATED FROM CHEMICAL SHIFT DATABASE SEARCHING USING THE PROGRAM TALOS (G. CORNILESCU).CYANA 1.0.6, XPLOR-NIH
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
DetailsCHEMICAL SHIFT ASSIGNMENTS WERE OBTAINED FROM STANDARD 3D TRIPLE-RESONANCE EXPERIMENTS, USING THE AUTOMATED METHOD OF GARANT (CHRISTIAN BARTELS).
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementCYANA 1.0.6, XPLOR-NIH2.0.6GUENTERT (CYANA), CLORE (XPLOR-NIH)
2collectionXwinNMR3.1
3processingNMRPipe2.1
4data analysisXEASY1.3.1
5data analysisSPSCAN1.1.0