6KG9

Solution structure of CaDoc0917 from Clostridium acetobutylicum


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D 1H-15N NOESY0.6 mM [U-13C; U-15N] CaDoc0917, 20 mM sodium acetate, 100 mM potassium chloride, 1 mM CaCl2, 0.01 % w/v sodium azide, 0.05 % w/v DSS90% H2O/10% D2O120 mM4.81 atm298Bruker AVANCE III 600
23D 1H-13C NOESY aliphatic0.6 mM [U-13C; U-15N] CaDoc0917, 20 mM sodium acetate, 100 mM potassium chloride, 1 mM CaCl2, 0.01 % w/v sodium azide, 0.05 % w/v DSS90% H2O/10% D2O120 mM4.81 atm298Bruker AVANCE III 600
33D 1H-13C NOESY aromatic0.6 mM [U-13C; U-15N] CaDoc0917, 20 mM sodium acetate, 100 mM potassium chloride, 1 mM CaCl2, 0.01 % w/v sodium azide, 0.05 % w/v DSS90% H2O/10% D2O120 mM4.81 atm298Bruker AVANCE III 600
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE III600
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 calculationCNSBrunger, Adams, Clore, Gros, Nilges and Read
3chemical shift assignmentNMRViewJohnson, One Moon Scientific
4peak pickingNMRViewJohnson, One Moon Scientific