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Yorodumi- PDB-4iih: Crystal structure of beta-glucosidase 1 from Aspergillus aculeatu... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4iih | |||||||||
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Title | Crystal structure of beta-glucosidase 1 from Aspergillus aculeatus in complex with thiocellobiose | |||||||||
Components | Beta-glucosidase 1 | |||||||||
Keywords | HYDROLASE / TIM barrel / High-mannose N-glycosylations / Extracellular | |||||||||
Function / homology | Function and homology information scopolin beta-glucosidase activity / beta-glucosidase / beta-glucosidase activity / cellulose catabolic process Similarity search - Function | |||||||||
Biological species | Aspergillus aculeatus (mold) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 2 Å | |||||||||
Authors | Suzuki, K. / Sumitani, J. / Kawaguchi, T. / Fushinobu, S. | |||||||||
Citation | Journal: Biochem.J. / Year: 2013 Title: Crystal structures of glycoside hydrolase family 3 beta-glucosidase 1 from Aspergillus aculeatus Authors: Suzuki, K. / Sumitani, J. / Nam, Y.W. / Nishimaki, T. / Tani, S. / Wakagi, T. / Kawaguchi, T. / Fushinobu, S. #1: Journal: Gene / Year: 1996 Title: Cloning and sequencing of the cDNA encoding beta-glucosidase 1 from Aspergillus aculeatus Authors: Kawaguchi, T. / Enoki, T. / Tsurumaki, S. / Sumitani, J. / Ueda, M. / Ooi, T. / Arai, M. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4iih.cif.gz | 387.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4iih.ent.gz | 316.7 KB | Display | PDB format |
PDBx/mmJSON format | 4iih.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 4iih_validation.pdf.gz | 5.6 MB | Display | wwPDB validaton report |
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Full document | 4iih_full_validation.pdf.gz | 5.6 MB | Display | |
Data in XML | 4iih_validation.xml.gz | 81.1 KB | Display | |
Data in CIF | 4iih_validation.cif.gz | 123.6 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ii/4iih ftp://data.pdbj.org/pub/pdb/validation_reports/ii/4iih | HTTPS FTP |
-Related structure data
Related structure data | 4iibC 4iicC 4iidC 4iieC 4iifC 4iigC 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
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 91231.125 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Aspergillus aculeatus (mold) / Strain: F-50 / Gene: bgl1 / Plasmid: pNAN8142 / Production host: Aspergillus oryzae (mold) / Strain (production host): niaD300 / References: UniProt: P48825, beta-glucosidase |
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-Sugars , 10 types, 21 molecules
#2: Polysaccharide | Source method: isolated from a genetically manipulated source #3: Polysaccharide | beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose Source method: isolated from a genetically manipulated source #4: Polysaccharide | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Source method: isolated from a genetically manipulated source #5: Polysaccharide | Source method: isolated from a genetically manipulated source #6: Polysaccharide | Source method: isolated from a genetically manipulated source #7: Polysaccharide | alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Source method: isolated from a genetically manipulated source #8: Polysaccharide | alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D- ...alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Source method: isolated from a genetically manipulated source #9: Polysaccharide | alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Source method: isolated from a genetically manipulated source #10: Polysaccharide | #11: Sugar | ChemComp-NAG / |
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-Non-polymers , 2 types, 1611 molecules
#12: Chemical | ChemComp-MRD / ( #13: 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: 3.05 Å3/Da / Density % sol: 59.68 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 4.8 Details: 35% MPD, 0.1M Na-acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: Photon Factory / Beamline: AR-NW12A / Wavelength: 1 Å |
Detector | Type: ADSC QUANTUM 210 / Detector: CCD / Date: Jun 27, 2010 |
Radiation | Monochromator: Numerical link type Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2→50 Å / Num. all: 150920 / Num. obs: 150857 / % possible obs: 100 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7.3 % / Rsym value: 0.13 / Net I/σ(I): 16 |
Reflection shell | Resolution: 2→2.07 Å / Redundancy: 7.2 % / Mean I/σ(I) obs: 4.7 / Num. unique all: 14878 / Rsym value: 0.421 / % possible all: 100 |
-Processing
Software |
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Refinement | Method to determine structure: FOURIER SYNTHESIS / Resolution: 2→41.07 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.934 / SU B: 2.564 / SU ML: 0.072 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.125 / ESU R Free: 0.122 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 14.331 Å2
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Refinement step | Cycle: LAST / Resolution: 2→41.07 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.001→2.052 Å / Total num. of bins used: 20
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