+Open data
-Basic information
Entry | Database: PDB / ID: 6tfa | ||||||
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Title | Structure of the engineered retro-aldolase RA95.5-8F F112L | ||||||
Components | F112L RA95.5-8F | ||||||
Keywords | LYASE / artificial enzyme / aldolase | ||||||
Biological species | Saccharolobus solfataricus P2 (archaea) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.163 Å | ||||||
Authors | Klaus, C. / Macdonald, D.S. / Hilvert, D. | ||||||
Funding support | Switzerland, 1items
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Citation | Journal: J.Am.Chem.Soc. / Year: 2020 Title: Engineered Artificial Carboligases Facilitate Regioselective Preparation of Enantioenriched Aldol Adducts. Authors: Macdonald, D.S. / Garrabou, X. / Klaus, C. / Verez, R. / Mori, T. / Hilvert, D. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6tfa.cif.gz | 380.1 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6tfa.ent.gz | 311.9 KB | Display | PDB format |
PDBx/mmJSON format | 6tfa.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 6tfa_validation.pdf.gz | 450.8 KB | Display | wwPDB validaton report |
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Full document | 6tfa_full_validation.pdf.gz | 460.2 KB | Display | |
Data in XML | 6tfa_validation.xml.gz | 34.7 KB | Display | |
Data in CIF | 6tfa_validation.cif.gz | 47.7 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/tf/6tfa ftp://data.pdbj.org/pub/pdb/validation_reports/tf/6tfa | HTTPS FTP |
-Related structure data
Related structure data | 6tf8C 5an7S 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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Unit cell |
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-Components
#1: Protein | Mass: 29886.414 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Saccharolobus solfataricus P2 (archaea) Production host: Escherichia coli BL21(DE3) (bacteria) #2: 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: 2.03 Å3/Da / Density % sol: 39.43 % |
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Crystal grow | Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 6.14 Details: 200 mM sodium chloride 22.91 %w/v PEG 3350 100 mM BIS-TRIS pH 6.14 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | ||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å | ||||||||||||||||||||||||||||||
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 4, 2019 | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 2.16→49.92 Å / Num. obs: 49820 / % possible obs: 99.44 % / Redundancy: 6 % / Rmerge(I) obs: 0.177 / Net I/σ(I): 5.7 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Phasing
Phasing | Method: molecular replacement | |||||||||
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Phasing MR |
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 5AN7 Resolution: 2.163→47.001 Å / SU ML: 0.27 / Cross valid method: THROUGHOUT / σ(F): 0.97 / Phase error: 31.27
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 86.43 Å2 / Biso mean: 46.3669 Å2 / Biso min: 24.86 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.163→47.001 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0
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