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Open data
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Basic information
Entry | Database: PDB / ID: 7w6c | ||||||
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Title | Crystal structure of a PSH1 in complex with ligand J1K | ||||||
![]() | PSH1 | ||||||
![]() | HYDROLASE / alpha/beta dehydrogenase / plastic degradation / thermo-stable | ||||||
Function / homology | 4-(2-hydroxyethylcarbamoyl)benzoic acid![]() | ||||||
Biological species | unidentified (others) | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Gao, J. / Lara, P. / Li, Z.S. / Han, X. / Wei, R. / Liu, W.D. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase. Authors: Pfaff, L. / Gao, J. / Li, Z. / Jackering, A. / Weber, G. / Mican, J. / Chen, Y. / Dong, W. / Han, X. / Feiler, C.G. / Ao, Y.F. / Badenhorst, C.P.S. / Bednar, D. / Palm, G.J. / Lammers, M. / ...Authors: Pfaff, L. / Gao, J. / Li, Z. / Jackering, A. / Weber, G. / Mican, J. / Chen, Y. / Dong, W. / Han, X. / Feiler, C.G. / Ao, Y.F. / Badenhorst, C.P.S. / Bednar, D. / Palm, G.J. / Lammers, M. / Damborsky, J. / Strodel, B. / Liu, W. / Bornscheuer, U.T. / Wei, R. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 113.4 KB | Display | ![]() |
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PDB format | ![]() | 85.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 886 KB | Display | ![]() |
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Full document | ![]() | 877.4 KB | Display | |
Data in XML | ![]() | 22.5 KB | Display | |
Data in CIF | ![]() | 31.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 7cuvC ![]() 7e30C ![]() 7e31C ![]() 7w66C ![]() 7w69C ![]() 7w6oC ![]() 7w6qC ![]() 7neiS S: Starting model for refinement C: citing same article ( |
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Similar structure data | Similarity search - Function & homology ![]() |
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Links
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Assembly
Deposited unit | ![]()
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1 | ![]()
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2 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 27853.924 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) unidentified (others) / Plasmid: pET-28a / Production host: ![]() ![]() #2: Chemical | #3: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.69 Å3/Da / Density % sol: 54.32 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: MPD, PEG 1500, NaAc |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Jan 20, 2021 |
Radiation | Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.3→30 Å / Num. obs: 51681 / % possible obs: 98.3 % / Redundancy: 5.6 % / CC1/2: 0.85 / Net I/σ(I): 9.2 |
Reflection shell | Resolution: 2.3→2.46 Å / Redundancy: 5.4 % / Mean I/σ(I) obs: 6 / Num. unique obs: 9010 / CC1/2: 0.85 / % possible all: 95.8 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 7NEI Resolution: 2.3→29.58 Å / SU ML: 0.33 / Cross valid method: THROUGHOUT / σ(F): 1.45 / Phase error: 27.14 / 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: 61.78 Å2 / Biso mean: 18.47 Å2 / Biso min: 2.41 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.3→29.58 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 10
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