2H3J

Solution NMR Structure of Protein PA4359 from Pseudomonas aeruginosa: Northeast Structural Genomics Consortium Target PaT89


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
1GFT (4,3)D HNNCABCA10 mM tris 300 mM NaCl 5% glycerol 0.01% NaN3 1 mM benzamidiine90% H2O/10% D2O7.0ambient298
2GFT (4,3)D CABCA(CO)NHN10 mM tris 300 mM NaCl 5% glycerol 0.01% NaN3 1 mM benzamidiine90% H2O/10% D2O7.0ambient298
3GFT (4,3)D HABCAB(CO)NHN10 mM tris 300 mM NaCl 5% glycerol 0.01% NaN3 1 mM benzamidiine90% H2O/10% D2O7.0ambient298
4GFT (4,3)D HCCH10 mM tris 300 mM NaCl 5% glycerol 0.01% NaN3 1 mM benzamidiine90% H2O/10% D2O7.0ambient298
5SIMULTANEOUS HETERONUCLEAR RESOLVED [1H,1H]-NOESY10 mM tris 300 mM NaCl 5% glycerol 0.01% NaN3 1 mM benzamidiine90% H2O/10% D2O7.0ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA600
NMR Refinement
MethodDetailsSoftware
distance geometry, simulated annealing, molecular dynamics, torsion angle dynamicsDYANA
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Additional NMR Experimental Information
DetailsThis structure was determined using GFT techniques.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1structure solutionDYANA1.5Peter Gntert
2processingNMRPipe2.3F. Delaglio
3structure solutionCYANA2.1Peter Gntert
4refinementCNS1.1A.T.Brunger
5data analysisXEASY1.3Christian Bartels and Tai-he Xia
6data analysisAutoStructure2.0.0Huang, Y. J.
7data analysisUBNMR1.0Yang Shen