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Yorodumi- PDB-3vd7: E. coli (lacZ) beta-galactosidase (N460S) in complex with galacto... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3vd7 | ||||||
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Title | E. coli (lacZ) beta-galactosidase (N460S) in complex with galactotetrazole | ||||||
Components | Beta-galactosidase | ||||||
Keywords | HYDROLASE / transition state stabilization / substrate binding / 2-stage binding / TIM barrel (alpha/beta barrel) / jelly-roll barrel / immunoglobulin / beta supersandwich / glycosidase | ||||||
Function / homology | Function and homology information alkali metal ion binding / lactose catabolic process / beta-galactosidase complex / beta-galactosidase / beta-galactosidase activity / carbohydrate binding / magnesium ion binding / identical protein binding Similarity search - Function | ||||||
Biological species | Escherichia coli (E. coli) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 2.87 Å | ||||||
Authors | Wheatley, R.W. / Kappelhoff, J.C. / Hahn, J.N. / Dugdale, M.L. / Dutkoski, M.J. / Tamman, S.D. / Fraser, M.E. / Huber, R.E. | ||||||
Citation | Journal: Arch.Biochem.Biophys. / Year: 2012 Title: Substitution for Asn460 cripples {beta}-galactosidase (Escherichia coli) by increasing substrate affinity and decreasing transition state stability. Authors: Wheatley, R.W. / Kappelhoff, J.C. / Hahn, J.N. / Dugdale, M.L. / Dutkoski, M.J. / Tamman, S.D. / Fraser, M.E. / Huber, R.E. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3vd7.cif.gz | 825.1 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3vd7.ent.gz | 663.9 KB | Display | PDB format |
PDBx/mmJSON format | 3vd7.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 3vd7_validation.pdf.gz | 519.9 KB | Display | wwPDB validaton report |
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Full document | 3vd7_full_validation.pdf.gz | 554 KB | Display | |
Data in XML | 3vd7_validation.xml.gz | 135.2 KB | Display | |
Data in CIF | 3vd7_validation.cif.gz | 185.7 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/vd/3vd7 ftp://data.pdbj.org/pub/pdb/validation_reports/vd/3vd7 | HTTPS FTP |
-Related structure data
Related structure data | 3vd3C 3vd4C 3vd5SC 3vd9C 3vdaC 3vdbC 3vdcC 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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Unit cell |
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-Components
-Protein , 1 types, 4 molecules ABCD
#1: Protein | Mass: 119716.727 Da / Num. of mol.: 4 / Mutation: N460S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: lacZ / Plasmid: pBAD/HIS/LacZ / Production host: Escherichia coli (E. coli) / Strain (production host): LMG194 / References: UniProt: P00722, beta-galactosidase |
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-Non-polymers , 5 types, 406 molecules
#2: Chemical | ChemComp-GTZ / ( #3: Chemical | ChemComp-MG / #4: Chemical | ChemComp-NA / #5: Chemical | ChemComp-DMS / #6: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.68 Å3/Da / Density % sol: 54.04 % |
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Crystal grow | Temperature: 288 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 10% PEG8000, 100 mM Bis-Tris, pH 6.5, 200 mM magnesium chloride, 100 mM sodium chloride, 10 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 288K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.11587 Å |
Detector | Type: ADSC QUANTUM 210 / Detector: CCD / Date: Jul 1, 2005 |
Radiation | Monochromator: KHOZU double flat crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.11587 Å / Relative weight: 1 |
Reflection | Resolution: 2.85→200 Å / Num. all: 107407 / Num. obs: 107407 / % possible obs: 93.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.06 % / Biso Wilson estimate: 63.17 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 10.95 |
Reflection shell | Resolution: 2.85→2.9 Å / Redundancy: 1.93 % / Rmerge(I) obs: 0.269 / Mean I/σ(I) obs: 2.44 / Num. unique all: 5621 / % possible all: 98 |
-Processing
Software |
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Refinement | Method to determine structure: FOURIER SYNTHESIS Starting model: PDB ENTRY 3VD5 Resolution: 2.87→44.78 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.878 / Cross valid method: THROUGHOUT / ESU R Free: 0.414 / Stereochemistry target values: MAXIMUM LIKELIHOOD
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 38.77 Å2
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Refinement step | Cycle: LAST / Resolution: 2.87→44.78 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.87→2.944 Å / Total num. of bins used: 20
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