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- PDB-2v96: Structure of the unphotolysed complex of TcAChE with 1-(2- nitrop... -
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Open data
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Basic information
Entry | Database: PDB / ID: 2v96 | ||||||
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Title | Structure of the unphotolysed complex of TcAChE with 1-(2- nitrophenyl)-2,2,2-trifluoroethyl-arsenocholine at 100K | ||||||
![]() | ACETYLCHOLINESTERASE | ||||||
![]() | HYDROLASE / SERINE ESTERASE / ALTERNATIVE SPLICING / ACETYLCHOLINESTERASE CAGED COMPOUNDS KINETIC CRYSTALLOGRAPHY PARTIAL Q-WEIGHTED DIFFERENCE REFINEMENT BACKDOOR / NEUROTRANSMITTER DEGRADATION / LIPOPROTEIN / GLYCOPROTEIN / CELL JUNCTION / SYNAPSE / MEMBRANE / GPI-ANCHOR | ||||||
Function / homology | ![]() acetylcholine catabolic process in synaptic cleft / acetylcholinesterase / acetylcholinesterase activity / choline metabolic process / side of membrane / synaptic cleft / synapse / extracellular space / plasma membrane Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Colletier, J.-P. / Sanson, B. / Royant, A. / Specht, A. / Nachon, F. / Masson, P. / Zaccai, G. / Sussman, J.L. / Goeldner, M. / Silman, I. ...Colletier, J.-P. / Sanson, B. / Royant, A. / Specht, A. / Nachon, F. / Masson, P. / Zaccai, G. / Sussman, J.L. / Goeldner, M. / Silman, I. / Bourgeois, D. / Weik, M. | ||||||
![]() | ![]() Title: Use of a 'Caged' Analog to Study Traffic of Choline within Acetylcholinesterase by Kinetic Crystallography Authors: Colletier, J.-P. / Royant, A. / Specht, A. / Sanson, B. / Nachon, F. / Masson, P. / Zaccai, G. / Sussman, J.L. / Goeldner, M. / Silman, I. / Bourgeois, D. / Weik, M. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 246.7 KB | Display | ![]() |
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PDB format | ![]() | 199.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.5 MB | Display | ![]() |
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Full document | ![]() | 1.5 MB | Display | |
Data in XML | ![]() | 56.2 KB | Display | |
Data in CIF | ![]() | 81.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 2v97C ![]() 2v98C ![]() 2va9C ![]() 1w75S 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: 60736.516 Da / Num. of mol.: 2 / Source method: isolated from a natural source Source: (natural) ![]() ![]() Organ: ELECTRIC ORGAN / Variant: G2 FORM / Tissue: ELECTROPLAQUE / References: UniProt: P04058, acetylcholinesterase #2: Chemical | ChemComp-CFQ / #3: Sugar | ChemComp-NAG / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.83 Å3/Da / Density % sol: 57 % / Description: NONE |
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Crystal grow | Temperature: 277 K / pH: 6 Details: CRYSTALLIZATION CONDITIONS: 32% PEG200, 150MM MES, PH6, 4 DEG.C. THE CRYSTAL WAS SOAKED IN A 1.5ML MOTHER LIQUOR SOLUTION CONTAINING 0.5MM OF CAGED ARSENOCHOLINE DURING 12 HOURS IN THE DARK AT 4 DEG. C., pH 6.0 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Sep 30, 2002 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.976224 Å / Relative weight: 1 |
Reflection | Resolution: 2.4→20 Å / Num. obs: 104679 / % possible obs: 99.5 % / Observed criterion σ(I): 3 / Redundancy: 5.9 % / Biso Wilson estimate: 27.8 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 11.9 |
Reflection shell | Resolution: 2.4→2.55 Å / Redundancy: 2.87 % / Rmerge(I) obs: 0.3 / Mean I/σ(I) obs: 3.35 / % possible all: 98.2 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1W75 Resolution: 2.4→19.96 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 3811500.49 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: MAXIMUM LIKELIHOOD
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 48.7381 Å2 / ksol: 0.333767 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 33.8 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.4→19.96 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.4→2.44 Å / Rfactor Rfree error: 0.025 / Total num. of bins used: 20
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Xplor file |
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