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- PDB-6ct3: Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 27... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6ct3 | ||||||
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Title | Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 27 round 7-2 | ||||||
![]() | Kemp eliminase | ||||||
![]() | LYASE / Kemp Eliminase / Directed Evolution / KE07 / DE NOVO PROTEIN | ||||||
Function / homology | Aldolase class I / TIM Barrel / Alpha-Beta Barrel / Alpha Beta / 5-nitro-2-oxidanyl-benzenecarbonitrile![]() | ||||||
Biological species | synthetic construct (others) | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Jackson, C.J. / Hong, N.-S. / Carr, P.D. | ||||||
![]() | ![]() Title: The evolution of multiple active site configurations in a designed enzyme. Authors: Hong, N.S. / Petrovic, D. / Lee, R. / Gryn'ova, G. / Purg, M. / Saunders, J. / Bauer, P. / Carr, P.D. / Lin, C.Y. / Mabbitt, P.D. / Zhang, W. / Altamore, T. / Easton, C. / Coote, M.L. / ...Authors: Hong, N.S. / Petrovic, D. / Lee, R. / Gryn'ova, G. / Purg, M. / Saunders, J. / Bauer, P. / Carr, P.D. / Lin, C.Y. / Mabbitt, P.D. / Zhang, W. / Altamore, T. / Easton, C. / Coote, M.L. / Kamerlin, S.C.L. / Jackson, C.J. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 68.1 KB | Display | ![]() |
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PDB format | ![]() | 48.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 462.9 KB | Display | ![]() |
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Full document | ![]() | 466.9 KB | Display | |
Data in XML | ![]() | 13.1 KB | Display | |
Data in CIF | ![]() | 17.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6c7hC ![]() 6c7mC ![]() 6c7tC ![]() 6c7vC ![]() 6c8bC ![]() 6caiC ![]() 6dc1C ![]() 6dkvC ![]() 6dnjC ![]() 3d38S 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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Unit cell |
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Components
#1: Protein | Mass: 29240.377 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) | ||||||
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#2: Chemical | ChemComp-GOL / #3: Chemical | ChemComp-6VP / | #4: Chemical | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.04 Å3/Da / Density % sol: 59.54 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop Details: 0.5 M (NH4)2SO4, 0.8 M Li2SO4, 0.1 M Na3citrate pH 5.6 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Mar 2, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9537 Å / Relative weight: 1 |
Reflection | Resolution: 1.9→19.7 Å / Num. obs: 28119 / % possible obs: 99.9 % / Redundancy: 26.6 % / CC1/2: 0.998 / Rmerge(I) obs: 0.26 / Rrim(I) all: 0.26 / Net I/σ(I): 11.9 |
Reflection shell | Resolution: 1.9→1.94 Å / Redundancy: 26 % / Rmerge(I) obs: 0.115 / Num. unique obs: 1830 / CC1/2: 0.4 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 3D38 Resolution: 1.9→19.7 Å / SU ML: 0.29 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 26.07
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.9→19.7 Å
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Refine LS restraints |
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LS refinement shell |
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