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Open data
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Basic information
Entry | Database: PDB / ID: 6j1p | ||||||
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Title | Crystal structure of Candida Antarctica Lipase B mutant - SR | ||||||
![]() | Lipase B | ||||||
![]() | HYDROLASE / Calb | ||||||
Function / homology | ![]() triacylglycerol lipase / triglyceride lipase activity / lipid catabolic process Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Cen, Y.X. / Zhou, J.H. / Wu, Q. | ||||||
![]() | ![]() Title: Stereodivergent Protein Engineering of a Lipase To Access All Possible Stereoisomers of Chiral Esters with Two Stereocenters. Authors: Xu, J. / Cen, Y. / Singh, W. / Fan, J. / Wu, L. / Lin, X. / Zhou, J. / Huang, M. / Reetz, M.T. / Wu, Q. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 267 KB | Display | ![]() |
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PDB format | ![]() | 214.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 494.4 KB | Display | ![]() |
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Full document | ![]() | 503.8 KB | Display | |
Data in XML | ![]() | 28.6 KB | Display | |
Data in CIF | ![]() | 41.1 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6j1qC ![]() 6j1rC ![]() 6j1sC ![]() 6j1tC ![]() 1tcaS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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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
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 33388.676 Da / Num. of mol.: 2 / Mutation: T57A, A89T, V190C, A281G, A282V Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
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-Non-polymers , 6 types, 369 molecules ![](data/chem/img/SO4.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/ACT.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/PGE.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/ACT.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/PGE.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-SO4 / #3: Chemical | ChemComp-EDO / #4: Chemical | ChemComp-ACT / | #5: Chemical | ChemComp-CL / #6: Chemical | ChemComp-PGE / | #7: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.01 Å3/Da / Density % sol: 38.77 % |
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Crystal grow | Temperature: 289 K / Method: vapor diffusion Details: 0.2 M ammonium sulfate 32% PEG 4000 0.1 M sodium acetate pH 5.6 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jan 14, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97854 Å / Relative weight: 1 |
Reflection | Resolution: 1.759→50 Å / Num. obs: 52265 / % possible obs: 99.9 % / Redundancy: 6.5 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 24.062 |
Reflection shell | Resolution: 1.759→1.79 Å / Rmerge(I) obs: 0.834 / Mean I/σ(I) obs: 2 / Num. unique obs: 2600 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1TCA Resolution: 1.759→36.815 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.04 / 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.759→36.815 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Origin x: 76.0672 Å / Origin y: -2.9662 Å / Origin z: 33.0967 Å
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Refinement TLS group | Selection details: all |