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Open data
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Basic information
Entry | Database: PDB / ID: 5ch3 | ||||||
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Title | E3 alpha-esterase-7 carboxylesterase | ||||||
![]() | Carboxylic ester hydrolase | ||||||
![]() | HYDROLASE / Carboxylesterase / OP hydrolase / organophosphates / structural dynamics | ||||||
Function / homology | ![]() Hydrolases; Acting on ester bonds; Carboxylic-ester hydrolases / serine hydrolase activity / carboxylic ester hydrolase activity Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Correy, G. / Mabbitt, P. / Jackson, C.J. | ||||||
![]() | ![]() Title: Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography. Authors: Correy, G.J. / Carr, P.D. / Meirelles, T. / Mabbitt, P.D. / Fraser, N.J. / Weik, M. / 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 | ![]() | 133.1 KB | Display | ![]() |
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PDB format | ![]() | 101.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4qwmC ![]() 4ubiC ![]() 4ubjC ![]() 4ubkC ![]() 4ublC ![]() 4ubmC ![]() 4ubnC ![]() 4uboC ![]() 4w1pC ![]() 4w1qC ![]() 4w1rC ![]() 4w1sC ![]() 5ch5C ![]() 5ivdC ![]() 5ivhC ![]() 5iviC ![]() 5ivkC ![]() 4fngS 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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Unit cell |
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Components on special symmetry positions |
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Components
#1: Protein | Mass: 66388.836 Da / Num. of mol.: 1 / Mutation: D83A, M364L, I419F, A472T, I505T, K530E, D554G Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Gene: LcaE7 / Production host: ![]() ![]() References: UniProt: Q25252, Hydrolases; Acting on ester bonds; Carboxylic-ester hydrolases |
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#2: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.07 Å3/Da / Density % sol: 40.46 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / Details: 20% PEG 2K MME, 100mM sodium acetate pH 4.5 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 20, 2010 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9393 Å / Relative weight: 1 |
Reflection | Resolution: 1.71→45.8 Å / Num. obs: 56138 / % possible obs: 99.9 % / Redundancy: 29 % / Rmerge(I) obs: 0.145 / Net I/σ(I): 19.5 |
Reflection shell | Resolution: 1.71→1.74 Å / Redundancy: 28.3 % / Rmerge(I) obs: 3.8 / Mean I/σ(I) obs: 1.1 / % possible all: 98.6 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4FNG Resolution: 1.71→45.76 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.958 / SU B: 3.725 / SU ML: 0.109 / Cross valid method: THROUGHOUT / ESU R: 0.108 / ESU R Free: 0.11 / 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: 34.233 Å2
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Refinement step | Cycle: LAST / Resolution: 1.71→45.76 Å
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Refine LS restraints |
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