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Yorodumi- PDB-7wnw: Crystal structure of Imine Reductase Mutant(M5) from Actinoallote... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7wnw | ||||||
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Title | Crystal structure of Imine Reductase Mutant(M5) from Actinoalloteichus hymeniacidonis in complex with NADPH | ||||||
Components | 3-hydroxyisobutyrate dehydrogenase-like beta-hydroxyacid dehydrogenase | ||||||
Keywords | OXIDOREDUCTASE / Imine Reductase / NADPH / IRED | ||||||
Function / homology | Function and homology information | ||||||
Biological species | Actinoalloteichus hymeniacidonis (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.13 Å | ||||||
Authors | Zhand, J. / Chen, R. / Gao, S. | ||||||
Funding support | China, 1items
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Citation | Journal: Angew.Chem.Int.Ed.Engl. / Year: 2022 Title: Tuning an Imine Reductase for the Asymmetric Synthesis of Azacycloalkylamines by Concise Structure-Guided Engineering. Authors: Zhang, J. / Liao, D. / Chen, R. / Zhu, F. / Ma, Y. / Gao, L. / Qu, G. / Cui, C. / Sun, Z. / Lei, X. / Gao, S.S. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7wnw.cif.gz | 156.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7wnw.ent.gz | 97.8 KB | Display | PDB format |
PDBx/mmJSON format | 7wnw.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7wnw_validation.pdf.gz | 1.1 MB | Display | wwPDB validaton report |
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Full document | 7wnw_full_validation.pdf.gz | 1.1 MB | Display | |
Data in XML | 7wnw_validation.xml.gz | 25.9 KB | Display | |
Data in CIF | 7wnw_validation.cif.gz | 36.1 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/wn/7wnw ftp://data.pdbj.org/pub/pdb/validation_reports/wn/7wnw | HTTPS FTP |
-Related structure data
Related structure data | 7wnnSC 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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Noncrystallographic symmetry (NCS) | NCS oper: (Code: givenMatrix: (-0.0894983784118, -0.991112501302, 0.0984177322674), (-0.989070171147, 0.0768165455724, -0.125854737191), (0.117176093163, -0.108605838192, -0.987154767553)Vector: -49. ...NCS oper: (Code: given Matrix: (-0.0894983784118, -0.991112501302, 0.0984177322674), Vector: |
-Components
#1: Protein | Mass: 35260.660 Da / Num. of mol.: 2 Mutation: N101T,G125K,H169A,L177I,F187I,M218A,S240F,M244H,A247H,N251K Source method: isolated from a genetically manipulated source Source: (gene. exp.) Actinoalloteichus hymeniacidonis (bacteria) Gene: BKA25_002661 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A1D8BXU6 #2: Chemical | #3: 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: 2.47 Å3/Da / Density % sol: 50.26 % |
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Crystal grow | Temperature: 291.15 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 0.25M ammonium sulfate, 0.1M MES buffer pH 6.0, 25% w/v PEG 4000 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: SSRF / Beamline: BL02U1 / Wavelength: 0.97911 Å |
Detector | Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Oct 8, 2021 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97911 Å / Relative weight: 1 |
Reflection | Resolution: 2.13→31.22 Å / Num. obs: 38516 / % possible obs: 99.14 % / Redundancy: 6.6 % / Biso Wilson estimate: 25.98 Å2 / CC1/2: 0.924 / Net I/σ(I): 4.31 |
Reflection shell | Resolution: 2.13→2.21 Å / Mean I/σ(I) obs: 2.21 / Num. unique obs: 3792 / CC1/2: 0.231 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 7WNN Resolution: 2.13→31.22 Å / SU ML: 0.2917 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 26.935 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 31.64 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.13→31.22 Å
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Refine LS restraints |
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LS refinement shell |
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