2M6Q

Refined Solution NMR Structure of Staphylococcus aureus protein SAV1430. Northeast Strucutral Genomics Consortium Target ZR18


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
1NH HSQC1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
2HNCO1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
3HNCACB1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
4HNCOCACB1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
5HNCA1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
6HNCOCA1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
7HCC(CO)NH-TOCSY1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
8H(CCCO)NH-TOCSY1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
9HACACONH1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
10HACANH1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
11CH HSQC1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
12HCCH-COSY1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
1313C EDITED NOESY1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
14HBCBCGCDHD RD1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
15AROMATICTOCSY RD1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
16hetNOE1.3 mM [U-100% 15N; U-5% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
17HNHA1.3 mM [U-100% 15N; U-5% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
1815N EDITED NOESY1.15 mM [U-100% 15N; U-100% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
19CH HSQC high res.1.3 mM [U-100% 15N; U-5% 13C] ZR18, 20 mM MES, 100 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN395% H2O/5% D2O0.16.5298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianUNITY Inova500
2VarianUNITY Inova600
NMR Refinement
MethodDetailsSoftware
simulated annealingRefinement of PDB 1PQX coordinates (10 models) using CNS in explicit water. The original 1PQX models were generated by AutoStructure.HYPER
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number56
Conformers Submitted Total Number10
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1data analysisHYPER3.2Tejero, Monleon, Celda, Powers and Montelione
2data analysisTALOS2.1Cornilescu, Delaglio and Bax
3data collectionVNMR6.1CVarian
4raw spectral data processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5spectral visualizationSparkyGoddard
6automated backbone assignmentsAutoAssignZimmerman, Moseley, Kulikowski and Montelione
7automated structural determinationAutoStructure1.1.2Huang, Tejero, Powers and Montelione
8integrated spectral analysus softwareSPINSBaran, Montelione
9integrated spectral analysus softwareSPINSBaran, Montelione
10refinementCNS