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Yorodumi- PDB-4fng: The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucil... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4fng | ||||||
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Title | The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucilia cuprina | ||||||
Components | E3 alpha-esterase-7 caboxylesterase | ||||||
Keywords | HYDROLASE / alpha/beta hydrolase fold / carboxylesterase | ||||||
Function / homology | Function and homology information Hydrolases; Acting on ester bonds; Carboxylic-ester hydrolases / carboxylic ester hydrolase activity Similarity search - Function | ||||||
Biological species | Lucilia cuprina (Australian sheep blowfly) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.95 Å | ||||||
Authors | Jackson, C.J. / Liu, J.-W. / Carr, P.D. / Younis, F. / Pandey, G. / Coppin, C. / Meirelles, T. / Ollis, D.L. / Tawfik, D.S. / Weik, M. / Oakeshott, J.G. | ||||||
Citation | Journal: Proc.Natl.Acad.Sci.USA / Year: 2013 Title: Structure and function of an insect alpha-carboxylesterase ( alpha Esterase7) associated with insecticide resistance. Authors: Jackson, C.J. / Liu, J.W. / Carr, P.D. / Younus, F. / Coppin, C. / Meirelles, T. / Lethier, M. / Pandey, G. / Ollis, D.L. / Russell, R.J. / Weik, M. / Oakeshott, J.G. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4fng.cif.gz | 130.1 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4fng.ent.gz | 100.3 KB | Display | PDB format |
PDBx/mmJSON format | 4fng.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/fn/4fng ftp://data.pdbj.org/pub/pdb/validation_reports/fn/4fng | HTTPS FTP |
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-Related structure data
Related structure data | 4fnmC 4fg5 C: citing same article (ref.) S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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Unit cell |
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Components on special symmetry positions |
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-Components
#1: Protein | Mass: 65472.773 Da / Num. of mol.: 1 / Mutation: M364L, I419F, A472T, I505T, K530E, D554G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lucilia cuprina (Australian sheep blowfly) Strain: LS2 / Gene: LcaE7 / Plasmid: pETMCSIII / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q25252 |
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#2: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.07 Å3/Da / Density % sol: 40.54 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion / pH: 4.5 Details: 100mM PEGMME 2K pH 4.5, VAPOR DIFFUSION, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 0.9393 Å |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 20, 2010 |
Radiation | Monochromator: channel cut / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9393 Å / Relative weight: 1 |
Reflection | Resolution: 1.9→20 Å / Num. all: 43490 / Num. obs: 43420 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.6 % / Rmerge(I) obs: 0.081 / Net I/σ(I): 16.5 |
Reflection shell | Resolution: 1.9→1.95 Å / Redundancy: 5.6 % / Rmerge(I) obs: 0.809 / Mean I/σ(I) obs: 2.15 / % possible all: 99.9 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 4FG5 4fg5 Resolution: 1.95→19.686 Å / SU ML: 0.22 / σ(F): 2.01 / Phase error: 22.81 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters |
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Refine analyze | Luzzati coordinate error obs: 0.2152 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.95→19.686 Å
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Refine LS restraints |
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LS refinement shell |
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