+Open data
-Basic information
Entry | Database: PDB / ID: 6esu | ||||||
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Title | Artificial imine reductase mutant S112A-N118P-K121A-S122M | ||||||
Components | Streptavidin | ||||||
Keywords | biotin-binding protein / streptavidin / beta-barrel | ||||||
Function / homology | Function and homology information | ||||||
Biological species | Streptomyces avidinii (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.78 Å | ||||||
Authors | Hestericova, M. / Heinisch, T. / Alonso-Cotchico, L. / Marechal, J.-D. / Vidossich, P. / Ward, T.R. | ||||||
Citation | Journal: Angew. Chem. Int. Ed. Engl. / Year: 2018 Title: Directed Evolution of an Artificial Imine Reductase. Authors: Hestericova, M. / Heinisch, T. / Alonso-Cotchico, L. / Marechal, J.D. / Vidossich, P. / Ward, T.R. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6esu.cif.gz | 41.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6esu.ent.gz | 27.3 KB | Display | PDB format |
PDBx/mmJSON format | 6esu.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/es/6esu ftp://data.pdbj.org/pub/pdb/validation_reports/es/6esu | HTTPS FTP |
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-Related structure data
Related structure data | 6essC 2qcbS 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, 1 molecules A
#1: Protein | Mass: 16659.178 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces avidinii (bacteria) / Production host: Escherichia coli (E. coli) / References: UniProt: P22629 |
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-Non-polymers , 5 types, 36 molecules
#2: Chemical | ChemComp-6IR / | ||||||
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#3: Chemical | ChemComp-IR / #4: Chemical | ChemComp-ACT / | #5: Chemical | ChemComp-SO4 / | #6: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.23 Å3/Da / Density % sol: 44.95 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 4 Details: 2.0 M ammonium sulfate, 0.1 M sodium acetate, pH 4.0 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å |
Detector | Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: May 5, 2017 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.78→55 Å / Num. obs: 15084 / % possible obs: 99.9 % / Redundancy: 25.4 % / Rmerge(I) obs: 0.19 / Net I/σ(I): 18.7 |
Reflection shell | Resolution: 1.91→1.96 Å / Redundancy: 7.1 % / Rmerge(I) obs: 1.098 / Mean I/σ(I) obs: 1.5 / Num. unique all: 816 / CC1/2: 0.88 / % possible all: 97.6 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2QCB Resolution: 1.78→54.98 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.964 / SU B: 3.655 / SU ML: 0.103 / Cross valid method: THROUGHOUT / ESU R: 0.11 / ESU R Free: 0.101 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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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 mean: 50.71 Å2
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Refinement step | Cycle: 1 / Resolution: 1.78→54.98 Å
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Refine LS restraints |
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