+Open data
-Basic information
Entry | Database: PDB / ID: 8b7r | ||||||
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Title | Bacterial chalcone isomerase with taxifolin chalcone | ||||||
Components | Chalcone isomerase | ||||||
Keywords | ISOMERASE / BACTERIAL CHALCONE ISOMERASE / FLAVONOIDS / Taxifoline chalcone | ||||||
Function / homology | Chalcone isomerase, N-terminal / Chalcone isomerase N-terminal domain / chalcone isomerase / chalcone isomerase activity / : / Chem-Q0X / Chalcone isomerase Function and homology information | ||||||
Biological species | Eubacterium ramulus (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.15 Å | ||||||
Authors | Hinrichs, W. / Palm, G.J. | ||||||
Funding support | 1items
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Citation | Journal: Molecules / Year: 2022 Title: Structural Basis for (2 R ,3 R )-Taxifolin Binding and Reaction Products to the Bacterial Chalcone Isomerase of Eubacterium ramulus . Authors: Palm, G.J. / Thomsen, M. / Berndt, L. / Hinrichs, W. #1: Journal: Acta Crystallogr D Biol Crystallogr / Year: 2015 Title: Structure and catalytic mechanism of the evolutionarily unique bacterial chalcone isomerase. Authors: Thomsen, M. / Tuukkanen, A. / Dickerhoff, J. / Palm, G.J. / Kratzat, H. / Svergun, D.I. / Weisz, K. / Bornscheuer, U.T. / Hinrichs, W. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 8b7r.cif.gz | 669.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb8b7r.ent.gz | 555.3 KB | Display | PDB format |
PDBx/mmJSON format | 8b7r.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/b7/8b7r ftp://data.pdbj.org/pub/pdb/validation_reports/b7/8b7r | HTTPS FTP |
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-Related structure data
Related structure data | 4d4fC 8b7uC 8b7zC 4d06S S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data | Similarity search - Function & homologyF&H Search |
-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
#1: Protein | Mass: 32537.928 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Eubacterium ramulus (bacteria) / Gene: tai / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / Variant (production host): Rosetta / References: UniProt: V9P0A9, chalcone isomerase #2: Chemical | ChemComp-Q0X / ( #3: Chemical | ChemComp-CL / #4: Chemical | #5: Water | ChemComp-HOH / | 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: 4.46 Å3/Da / Density % sol: 72.43 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 6.8 mg/ml CHI 50 mM Na phosphate, pH 6.8. Precipitant 1.8 M (NH4)2SO4, 0.2 M NaCl, 0.1 M HEPES pH 7.5. Soaking for 10 min in 2.5 mM taxifolin (2.5% ethanol) |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.9184 Å |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 13, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9184 Å / Relative weight: 1 |
Reflection | Resolution: 2.13→48.82 Å / Num. obs: 191642 / % possible obs: 99.5 % / Redundancy: 7.56 % / Biso Wilson estimate: 36.5 Å2 / CC1/2: 1 / Rrim(I) all: 0.188 / Net I/σ(I): 10.74 |
Reflection shell | Resolution: 2.13→2.25 Å / Redundancy: 7.56 % / Mean I/σ(I) obs: 1.93 / Num. unique obs: 30350 / CC1/2: 0.33 / Rrim(I) all: 1.1 / % possible all: 98.3 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4D06 Resolution: 2.15→48.29 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.96 / SU B: 7.957 / SU ML: 0.103 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.122 / ESU R Free: 0.117 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
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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: MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 190.85 Å2 / Biso mean: 35.332 Å2 / Biso min: 20.13 Å2
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Refinement step | Cycle: final / Resolution: 2.15→48.29 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.15→2.206 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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