+Open data
-Basic information
Entry | Database: PDB / ID: 6e6u | ||||||
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Title | Variant C89S of Dieckmann cyclase, NcmC | ||||||
Components | Dieckmann cyclase, NcmC | ||||||
Keywords | BIOSYNTHETIC PROTEIN / Dieckmann cyclase / off-loading / Dieckmann condensation | ||||||
Function / homology | Alpha/Beta hydrolase fold / NcmC Function and homology information | ||||||
Biological species | Saccharothrix syringae (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.55 Å | ||||||
Authors | Cogan, D.P. / Nair, S.K. | ||||||
Citation | Journal: Acs Chem.Biol. / Year: 2020 Title: Structural Basis for Enzymatic Off-Loading of Hybrid Polyketides by Dieckmann Condensation. Authors: Cogan, D.P. / Ly, J. / Nair, S.K. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6e6u.cif.gz | 123.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6e6u.ent.gz | 94.2 KB | Display | PDB format |
PDBx/mmJSON format | 6e6u.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/e6/6e6u ftp://data.pdbj.org/pub/pdb/validation_reports/e6/6e6u | HTTPS FTP |
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-Related structure data
Related structure data | 6e6tC 6e6ySC 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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2 |
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Unit cell |
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-Components
#1: Protein | Mass: 28798.316 Da / Num. of mol.: 2 / Mutation: C89S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Saccharothrix syringae (bacteria) / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A1X9WEN9 #2: Chemical | #3: 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: 2.2 Å3/Da / Density % sol: 43.97 % |
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Crystal grow | Temperature: 282 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 1.7 M ammonium sulfate, 2.5% PEG 400, 0.1 M HEPES pH 7.0 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97856 Å |
Detector | Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Feb 6, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97856 Å / Relative weight: 1 |
Reflection | Resolution: 1.55→80.36 Å / Num. obs: 71503 / % possible obs: 99.4 % / Redundancy: 11.8 % / Rmerge(I) obs: 0.089 / Net I/σ(I): 16.8 |
Reflection shell | Resolution: 1.552→1.557 Å / Rmerge(I) obs: 1.141 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 6E6Y Resolution: 1.55→80.36 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.951 / SU B: 1.629 / SU ML: 0.058 / Cross valid method: THROUGHOUT / ESU R: 0.082 / ESU R Free: 0.088 / Stereochemistry target values: MAXIMUM LIKELIHOOD / 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 / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 23.98 Å2
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Refinement step | Cycle: 1 / Resolution: 1.55→80.36 Å
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Refine LS restraints |
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