2M47

Solution NMR structure of the Polyketide_cyc-like protein Cgl2372 from Corynebacterium glutamicum, Northeast Structural Genomics Consortium Target CgR160


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
22D 1H-13C HSQC0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
33D HNCO0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
43D CBCA(CO)NH0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
53D HNCACB0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
63D 1H-13C arom NOESY0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
73D 1H-13C NOESY aliphatic0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
83D HNCA0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
93D HN(CO)CA0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
103D HCCH-TOCSY0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
112D 1H-15N HSQC0.83 mM [U-5% 13C; U-100% 15N] CgR160.0035, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
122D 1H-13C HSQC aliphatic0.83 mM [U-5% 13C; U-100% 15N] CgR160.0035, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
133D 1H-15N NOESY0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
144D CC-NOESY0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
153D HCCH-TOCSY0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
162D 1H-15N HSQC-Histidine0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
172D 1H-15N HSQC NH2 only0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
183D HBHA(CO)NH0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
193D HCCH-COSY0.76 mM [U-100% 13C; U-100% 15N] CgR160.003, 0.02 % NaN3, 10 mM DTT, 5 mM CaCL2, 100 mM NaCL, 1 x Proteinase Inhibitors, 20 mM MES pH 6.5, 10 % D2O, 50 uM DSS90% H2O/10% D2O6.5ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE850
2VarianINOVA600
NMR Refinement
MethodDetailsSoftware
simulated annealingCNS
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementCNSBrunger, Adams, Clore, Gros, Nilges and Read
2structure solutionCNSBrunger, Adams, Clore, Gros, Nilges and Read
3geometry optimizationCNSBrunger, Adams, Clore, Gros, Nilges and Read
4refinementCYANA3.0Guntert, Mumenthaler and Wuthrich
5geometry optimizationCYANA3.0Guntert, Mumenthaler and Wuthrich
6structure solutionCYANA3.0Guntert, Mumenthaler and Wuthrich
7data analysisAutoStructure2.1Huang, Tejero, Powers and Montelione
8refinementAutoStructure2.1Huang, Tejero, Powers and Montelione
9data analysisAutoAssign2.1Zimmerman, Moseley, Kulikowski and Montelione
10chemical shift assignmentAutoAssign2.1Zimmerman, Moseley, Kulikowski and Montelione
11processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
12data analysisXEASYBartels et al.
13peak pickingXEASYBartels et al.
14chemical shift assignmentXEASYBartels et al.
15collectionTopSpinBruker Biospin
16collectionVnmrJVarian
17chemical shift assignmentPINEBahrami, Markley, Assadi, and Eghbalnia
18data analysisSparkyGoddard
19geometry optimizationTALOS+Shen, Cornilescu, Delaglio and Bax
20structure validationPSVSBhattacharya, Montelione