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- PDB-4qwm: KINETIC CRYSTALLOGRAPHY of ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4qwm | ||||||
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Title | KINETIC CRYSTALLOGRAPHY of ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA CUPRINA - ABSORBED X-RAY DOSE 1.85 MGy | ||||||
![]() | E3 | ||||||
![]() | HYDROLASE / ALPHA/BETA HYDROLASE FOLD / CARBOXYLESTERASE | ||||||
Function / homology | ![]() Hydrolases; Acting on ester bonds; Carboxylic-ester hydrolases / serine hydrolase activity / carboxylic ester hydrolase activity Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Jackson, C.J. / Carr, P.D. / Weik, M. / Huber, T. / Meirelles, T. / Correy, G. | ||||||
![]() | ![]() 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 | ![]() | 129.7 KB | Display | ![]() |
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PDB format | ![]() | 100 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 436.7 KB | Display | ![]() |
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Full document | ![]() | 439.4 KB | Display | |
Data in XML | ![]() | 22.6 KB | Display | |
Data in CIF | ![]() | 32.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4ubiC ![]() 4ubjC ![]() 4ubkC ![]() 4ublC ![]() 4ubmC ![]() 4ubnC ![]() 4uboC ![]() 4w1pC ![]() 4w1qC ![]() 4w1rC ![]() 4w1sC ![]() 5ch3C ![]() 5ch5C ![]() 5ivdC ![]() 5ivhC ![]() 5iviC ![]() 5ivkC ![]() 4fnmS 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 on special symmetry positions |
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Components
#1: Protein | Mass: 65472.773 Da / Num. of mol.: 1 / Mutation: M364L, I419F, A472T, I505T, K530E, D554G Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Strain: LS2 / Gene: LcaE7 / Plasmid: PETMCSIII / Production host: ![]() ![]() |
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#2: Chemical | ChemComp-DPF / |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.08 Å3/Da / Density % sol: 40.76 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion / pH: 4.6 Details: 100mM PEG2000, 0.1M MES, pH 4.6, VAPOR DIFFUSION, temperature 298K |
-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 | Monochromator: CHANNEL CUT / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9393 Å / Relative weight: 1 |
Reflection | Resolution: 2.17→46 Å / Num. all: 29435 / Num. obs: 29376 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.2 % / Biso Wilson estimate: 45.62 Å2 / Rmerge(I) obs: 0.142 / Net I/σ(I): 10.5 |
Reflection shell | Resolution: 2.17→2.24 Å / Redundancy: 6.3 % / Rmerge(I) obs: 0.01376 / Mean I/σ(I) obs: 1.4 / % possible all: 99.6 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4FNM Resolution: 2.17→45.969 Å / SU ML: 0.22 / σ(F): 1.35 / Phase error: 25.56 / 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine analyze | Luzzati coordinate error obs: 0.2566 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.17→45.969 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 11
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