2JZV

Solution structure of S. aureus PrsA-PPIase


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
22D 1H-13C HSQC1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
33D CBCA(CO)NH1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
43D C(CO)NH1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
53D HNCO1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
63D HNCACB1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
73D HN(CO)CA1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
83D H(CCO)NH1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
93D HCCH-TOCSY1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
103D HCCH-COSY1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
113D 1H-15N NOESY1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
123D 1H-13C NOESY1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
133D iHNCA1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
143D 1H-13C NOESY (AROM)1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
15(H )C (C C )H1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
16(H )C (C C C )H1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
17J(CN) intensity modulated constant time 13C-HSQC1 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
183D R1 resolved 1H-15N-HSQC0.3 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
193D R2 resolved 1H-15N-HSQC0.3 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
20exchange rate resolved 1H-15N-HSQC0.3 mM [U-15N] PrsA-PPIase, 20 mM Bis-TRIS, 1 mM sodium azide, 1 mM EDTA92% H2O/8% D2O206.8ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA800
2VarianINOVA600
3VarianINOVA500
4BrukerDRX500
NMR Refinement
MethodDetailsSoftware
molecular dynamicsStructures were refined with molecular dynamics using Born implicit solvent model in AMBER 8.0VNMR
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number400
Conformers Submitted Total Number25
Representative Model1 (closest to the average)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionVNMR6.1CVarian
2processingVNMR6.1CVarian
3chemical shift assignmentSparky3.110Goddard
4data analysisSparky3.110Goddard
5peak pickingSparky3.110Goddard
6data analysisTALOS2003.027.13.05Cornilescu, Delaglio and Bax
7structure solutionCYANA2.1Guntert, Mumenthaler and Wuthrich
8refinementAmber8.0Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
9quality controlProcheckNMRLaskowski and MacArthur
10quality controlWhat_checkVriend