2L15

Solution Structure of Cold Shock Protein CspA Using Combined NMR and CS-Rosetta method


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC0.2 mM [U-100% 2H; 100% 13C; U-100% 15N] ILV Methyl 1H CspA-195% H2O/5% D2O506.0ambient20
23D HNCO0.2 mM [U-100% 2H; 100% 13C; U-100% 15N] ILV Methyl 1H CspA-195% H2O/5% D2O506.0ambient20
33D HNcaCO0.2 mM [U-100% 2H; 100% 13C; U-100% 15N] ILV Methyl 1H CspA-195% H2O/5% D2O506.0ambient20
43D HNCA0.2 mM [U-100% 2H; 100% 13C; U-100% 15N] ILV Methyl 1H CspA-195% H2O/5% D2O506.0ambient20
53D HN(CO)CA0.2 mM [U-100% 2H; 100% 13C; U-100% 15N] ILV Methyl 1H CspA-195% H2O/5% D2O506.0ambient20
63D HNCACB0.2 mM [U-100% 2H; 100% 13C; U-100% 15N] ILV Methyl 1H CspA-195% H2O/5% D2O506.0ambient20
73D HN(COCA)CB0.2 mM [U-100% 2H; 100% 13C; U-100% 15N] ILV Methyl 1H CspA-195% H2O/5% D2O506.0ambient20
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE800
NMR Refinement
MethodDetailsSoftware
simulated annealing, molecular dynamicsAutoAssign
NMR Ensemble Information
Conformer Selection Criteriastructures with the best score calculted by CS-Rosetta
Conformers Calculated Total Number10000
Conformers Submitted Total Number10
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1chemical shift assignmentAutoAssignZimmerman, Moseley, Kulikowski and Montelione
2data analysisSparkyGoddard and Kneller
3processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4data analysisPSVSBhattacharya, Tejero and Montelione
5structure solutionCS-ROSETTABax and Yang
6refinementCS-ROSETTABax and Yang