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- PDB-4c3q: Neutron structure of a perdeuterated Toho-1 R274N R276N double mu... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4c3q | ||||||
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Title | Neutron structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) at 100K | ||||||
![]() | BETA-LACTAMASE TOHO-1 | ||||||
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Function / homology | ![]() beta-lactam antibiotic catabolic process / ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() | ||||||
Method | ![]() | ||||||
![]() | Coates, L. / Tomanicek, S.J. / Schrader, T. / Weiss, K.L. / Ng, J.D. / Ostermann, A. | ||||||
![]() | ![]() Title: Cryogenic Neutron Protein Crystallography: Routine Methods and Potential Benefits Authors: Coates, L. / Tomanicek, S.J. / Schrader, T. / Weiss, K.L. / Ng, J.D. / Ostermann, A. | ||||||
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 106.1 KB | Display | ![]() |
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PDB format | ![]() | 88.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
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: 28104.713 Da / Num. of mol.: 1 / Mutation: YES Source method: isolated from a genetically manipulated source Details: PERDEUTERATED / Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() |
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#2: Chemical | ChemComp-BZB / |
#3: Chemical | ChemComp-DOD / ![]() |
Nonpolymer details | BENZO[B]THIOPHENE-2-BORONIC ACID (BZB): BORON IS ENRICHED 11B ISOTOPE |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Description: NONE |
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Crystal grow![]() | pH: 5.6 / Details: PH 5.6 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: NUCLEAR REACTOR / Site: FRM II ![]() |
Detector | Type: FUJI / Detector: IMAGE PLATE / Date: Aug 1, 2012 |
Radiation | Monochromator: PYROLYTIC GRAPHITE / Scattering type: neutron |
Radiation wavelength | Wavelength![]() |
Reflection twin | Operator: -h,-k,l / Fraction: 0.1 |
Reflection | Resolution: 2.2→10 Å / Num. obs: 282104 / % possible obs: 88.6 % / Observed criterion σ(I): 0 / Redundancy: 4 % / Rmerge(I) obs: 0.16 / Rsym value: 0.16 |
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Processing
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Refinement | Starting model: NONE Resolution: 2.2→9.996 Å / σ(F): 1.36 / Stereochemistry target values: TWIN_LSQ_F
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.2→9.996 Å
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Refine LS restraints |
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LS refinement shell |
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