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- PDB-7o4w: Crystal structure of diphtheria toxin mutant CRM197 with a disulp... -
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Open data
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Basic information
Entry | Database: PDB / ID: 7o4w | ||||||
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Title | Crystal structure of diphtheria toxin mutant CRM197 with a disulphide bond replaced by a Cys-Acetone-Cys bridge | ||||||
![]() | Diphtheria toxin![]() | ||||||
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Function / homology | ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Veggi, D. / Dello Iacono, L. | ||||||
![]() | ![]() Title: Retaining the structural integrity of disulfide bonds in diphtheria toxoid carrier protein is crucial for the effectiveness of glycoconjugate vaccine candidates. Authors: Carboni, F. / Kitowski, A. / Sorieul, C. / Veggi, D. / Marques, M.C. / Oldrini, D. / Balducci, E. / Brogioni, B. / Del Bino, L. / Corrado, A. / Angiolini, F. / Dello Iacono, L. / Margarit, I. ...Authors: Carboni, F. / Kitowski, A. / Sorieul, C. / Veggi, D. / Marques, M.C. / Oldrini, D. / Balducci, E. / Brogioni, B. / Del Bino, L. / Corrado, A. / Angiolini, F. / Dello Iacono, L. / Margarit, I. / Romano, M.R. / Bernardes, G.J.L. / Adamo, R. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 120.1 KB | Display | ![]() |
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PDB format | ![]() | 89.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4ae0S S: Starting model for refinement |
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Similar structure data | Similarity search - Function & homology ![]() |
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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
-Protein , 1 types, 1 molecules A
#1: Protein | ![]() Mass: 58483.422 Da / Num. of mol.: 1 / Mutation: G52E Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() |
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-Non-polymers , 5 types, 140 molecules ![](data/chem/img/4Y8.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/PGE.gif)
![](data/chem/img/ACT.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/PGE.gif)
![](data/chem/img/ACT.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-4Y8 / ![]() | ||||||
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#3: Chemical | ![]() #4: Chemical | ![]() #5: Chemical | ChemComp-ACT / | ![]() #6: Water | ChemComp-HOH / | ![]() |
-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.33 Å3/Da / Density % sol: 47.19 % |
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Crystal grow![]() | Temperature: 291.15 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.1 M sodium cacodylate, 0.2 M magnesium acetate, 20% w/v PEG 8000 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 11, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.03→49 Å / Num. obs: 35072 / % possible obs: 100 % / Redundancy: 11.2 % / Biso Wilson estimate: 49.9066061092 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.051 / Net I/σ(I): 26.22 |
Reflection shell | Resolution: 2.03→2.103 Å / Rmerge(I) obs: 1.225 / Mean I/σ(I) obs: 2.11 / Num. unique obs: 3440 / CC1/2: 0.711 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 4AE0 Resolution: 2.03002061079→48.99795 Å / SU ML: 0.310560222709 / Cross valid method: FREE R-VALUE / σ(F): 1.35509021097 / Phase error: 28.3917685748 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 54.5854607343 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.03002061079→48.99795 Å
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Refine LS restraints |
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LS refinement shell |
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