1Y9O

1H NMR Structure of Acylphosphatase from the hyperthermophile Sulfolobus Solfataricus


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D TOCSY0.4mM Sso AcP; 50mM phosphate buffer Na; 95% H2O, 5% D2O95% H2O/5% D2O50mM NaCl5.7ambient310
22D NOESY0.4mM Sso AcP; 50mM phosphate buffer Na; 95% H2O, 5% D2O95% H2O/5% D2O50mM NaCl5.7ambient310
3DQF-COSY0.4mM Sso AcP; 50mM phosphate buffer Na; 95% H2O, 5% D2O95% H2O/5% D2O50mM NaCl5.7ambient310
42D TOCSY0.4mM Sso AcP; 50mM phosphate buffer Na; 100% D2O100% D2O50mM NaCl5.7ambient310
52D NOESY0.4mM Sso AcP; 50mM phosphate buffer Na; 100% D2O100% D2O50mM NaCl5.7ambient310
6DQF-COSY0.4mM Sso AcP; 50mM phosphate buffer Na; 100% D2O100% D2O50mM NaCl5.7ambient310
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE500
NMR Refinement
MethodDetailsSoftware
restrained minimizationrestrained dihedral angle molecular dynamics simulation was performed by using the program CYANA. The 20 best structures of the CYANA ensemble were submitted to restrained minimization using DISCOVER with the AMBER force field.XwinNMR
NMR Ensemble Information
Conformer Selection Criteriatarget function
Conformers Calculated Total Number20
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Additional NMR Experimental Information
DetailsThis structure was determined using standard 2D homonuclear techniques. Spectra were acquired within 36 hours from sample preparation.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionXwinNMR2.6Bruker BioSpin GmbH
2processingXwinNMR2.6Bruker Analytik GmbH
3data analysisFelix2000Krezel, A.M. et al.
4structure solutionCYANA1.0.6Guntert, P. et al.
5refinementDiscover2.9.7