+Open data
-Basic information
Entry | Database: PDB / ID: 6phy | |||||||||
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Title | SpAga D472N structure in complex alpha 1,3 galactobiose | |||||||||
Components | Alpha-galactosidase | |||||||||
Keywords | HYDROLASE / (alpha/beta)8 barrel / glycoside hydrolase | |||||||||
Function / homology | Function and homology information alpha-galactosidase / alpha-galactosidase activity / carbohydrate catabolic process Similarity search - Function | |||||||||
Biological species | Streptococcus pneumoniae serotype 4 (bacteria) | |||||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2 Å | |||||||||
Authors | Pluvinage, B. / Boraston, A.B. | |||||||||
Funding support | Canada, 1items
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Citation | Journal: J.Biol.Chem. / Year: 2019 Title: Molecular analysis of an enigmaticStreptococcus pneumoniaevirulence factor: The raffinose-family oligosaccharide utilization system. Authors: Hobbs, J.K. / Meier, E.P.W. / Pluvinage, B. / Mey, M.A. / Boraston, A.B. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6phy.cif.gz | 175.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6phy.ent.gz | 131.9 KB | Display | PDB format |
PDBx/mmJSON format | 6phy.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ph/6phy ftp://data.pdbj.org/pub/pdb/validation_reports/ph/6phy | HTTPS FTP |
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-Related structure data
Related structure data | 6phuC 6phvC 6phwC 6phxC 6pi0C 6pqlC 6preC 6prgC 4phuS S: Starting model for refinement C: citing same article (ref.) |
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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 on special symmetry positions |
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-Components
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 83967.188 Da / Num. of mol.: 1 / Mutation: D472N Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) (bacteria) Strain: ATCC BAA-334 / TIGR4 / Gene: aga, SP_1898 / Plasmid: pET28a / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A0H2URQ6, alpha-galactosidase |
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-Sugars , 2 types, 2 molecules
#2: Polysaccharide | alpha-D-galactopyranose-(1-3)-beta-D-galactopyranose Source method: isolated from a genetically manipulated source |
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#3: Polysaccharide | alpha-D-galactopyranose-(1-3)-alpha-D-galactopyranose Source method: isolated from a genetically manipulated source |
-Non-polymers , 3 types, 583 molecules
#4: Chemical | #5: Chemical | ChemComp-EDO / #6: Water | ChemComp-HOH / | |
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-Details
Has ligand of interest | Y |
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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: 2.62 Å3/Da / Density % sol: 53.06 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 4.6 Details: 0.1 M sodium acetate:acetic acid, 0.7-1.0 M ammonium tartrate dibasic |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU MICROMAX-002 / Wavelength: 1.5419 Å |
Detector | Type: DECTRIS PILATUS 200K / Detector: PIXEL / Date: May 28, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5419 Å / Relative weight: 1 |
Reflection | Resolution: 2→25 Å / Num. obs: 58794 / % possible obs: 98.3 % / Redundancy: 4.1 % / CC1/2: 0.997 / Rmerge(I) obs: 0.072 / Rpim(I) all: 0.034 / Net I/σ(I): 18.3 |
Reflection shell | Resolution: 2→2.03 Å / Redundancy: 2.2 % / Rmerge(I) obs: 0.26 / Mean I/σ(I) obs: 2.2 / Num. unique obs: 3818 / CC1/2: 0.92 / Rpim(I) all: 0.186 / % possible all: 87.2 |
-Phasing
Phasing | Method: molecular replacement |
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4PHU Resolution: 2→24.82 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.947 / SU B: 3.613 / SU ML: 0.099 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.169 / ESU R Free: 0.153 / Details: U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å | |||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 71.13 Å2 / Biso mean: 27.472 Å2 / Biso min: 16.2 Å2
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Refinement step | Cycle: final / Resolution: 2→24.82 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2→2.051 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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