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Yorodumi- PDB-7bkr: Endothiapepsin structure obtained at 298K and 40 mM DMSO from a d... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7bkr | ||||||
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Title | Endothiapepsin structure obtained at 298K and 40 mM DMSO from a dataset collected with JUNGFRAU detector | ||||||
Components | Endothiapepsin | ||||||
Keywords | HYDROLASE / FBDD / DMSO | ||||||
Function / homology | Function and homology information | ||||||
Biological species | Cryphonectria parasitica (chestnut blight fungus) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.1 Å | ||||||
Authors | Engilberge, S. / Huang, C.-Y. / Leonarski, F. / Wojdyla, J.A. / Marsh, M. / Olieric, V. / Wang, M. | ||||||
Funding support | Switzerland, 1items
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Citation | Journal: To Be Published Title: Endothiapepsin structure obtained at 298K and 40 mM DMSO from a dataset collected with JUNGFRAU detector Authors: Engilberge, S. / Huang, C.-Y. / Smith, K.M.L. / Eris, D. / Wojdyla, J.A. / Olieric, V. / Leonarski, F. / Sharpe, M. / Wang, M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7bkr.cif.gz | 142.4 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7bkr.ent.gz | 110.2 KB | Display | PDB format |
PDBx/mmJSON format | 7bkr.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7bkr_validation.pdf.gz | 458.6 KB | Display | wwPDB validaton report |
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Full document | 7bkr_full_validation.pdf.gz | 460 KB | Display | |
Data in XML | 7bkr_validation.xml.gz | 15.3 KB | Display | |
Data in CIF | 7bkr_validation.cif.gz | 22.2 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/bk/7bkr ftp://data.pdbj.org/pub/pdb/validation_reports/bk/7bkr | HTTPS FTP |
-Related structure data
Related structure data | 6rsvS 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
#1: Protein | Mass: 33813.855 Da / Num. of mol.: 1 / Source method: isolated from a natural source Source: (natural) Cryphonectria parasitica (chestnut blight fungus) References: UniProt: P11838, endothiapepsin | ||||||||
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#2: Chemical | ChemComp-DMS / #3: Chemical | ChemComp-PEG / | #4: Chemical | ChemComp-1PE / | #5: Water | ChemComp-HOH / | Has ligand of interest | N | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.51 Å3/Da / Density % sol: 50.95 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion Details: 100 mM ammonium acetate, 100 mM sodium acetate pH 4.6 and 26 to 30% PEG 4000 |
-Data collection
Diffraction | Mean temperature: 298 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å |
Detector | Type: PSI JUNGFRAU 4M / Detector: PIXEL / Date: Oct 24, 2020 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.1→43.33 Å / Num. obs: 19537 / % possible obs: 99.6 % / Redundancy: 5.6 % / CC1/2: 0.97 / Rpim(I) all: 0.2427 / Net I/σ(I): 6.65 |
Reflection shell | Resolution: 2.1→2.17 Å / Mean I/σ(I) obs: 1.56 / Num. unique obs: 1969 / CC1/2: 0.63 / Rpim(I) all: 0.8456 |
-Phasing
Phasing | Method: molecular replacement |
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 6RSV Resolution: 2.1→43.33 Å / SU ML: 0.23 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 20.99 / Stereochemistry target values: ML
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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 max: 121.65 Å2 / Biso mean: 39.3817 Å2 / Biso min: 18.32 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.1→43.33 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 7
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Refinement TLS params. | Method: refined / Origin x: 3.7454 Å / Origin y: -0.8974 Å / Origin z: 5.6741 Å
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Refinement TLS group |
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