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- PDB-3ej3: Structural and mechanistic analysis of trans-3-chloroacrylic acid... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3ej3 | ||||||
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Title | Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity | ||||||
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![]() | HYDROLASE / trans-3-chloroacrylic acid dehalogenase / CaaD / dehalogenase / Isomerase | ||||||
Function / homology | ![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Pegan, S. / Serrano, H. / Whitman, C.P. / Mesecar, A.D. | ||||||
![]() | ![]() Title: Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity. Authors: Pegan, S.D. / Serrano, H. / Whitman, C.P. / Mesecar, A.D. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 166.6 KB | Display | ![]() |
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PDB format | ![]() | 132.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 533.4 KB | Display | ![]() |
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Full document | ![]() | 544.7 KB | Display | |
Data in XML | ![]() | 35.8 KB | Display | |
Data in CIF | ![]() | 51.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3ej7C ![]() 3ej9C ![]() 1s0yS C: citing same article ( S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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2 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 8486.701 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() #2: Protein | Mass: 7516.571 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() #3: Chemical | ChemComp-ACT / #4: Chemical | #5: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 25% PEG 3350, 0.1 M Bis Tris pH 6.5, 0.1 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
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-Data collection
Diffraction source | Source: ![]() ![]() ![]() |
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Detector | Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Mar 8, 2008 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.7→68.7 Å / Num. obs: 70963 / % possible obs: 96.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 |
Reflection shell | Resolution: 1.7→1.76 Å / % possible all: 82.4 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1S0Y Resolution: 1.7→68.68 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.947 / SU B: 2.297 / SU ML: 0.077 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.123 / ESU R Free: 0.118 / 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: 24.1 Å2
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Refinement step | Cycle: LAST / Resolution: 1.7→68.68 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.7→1.743 Å / Total num. of bins used: 20
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