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- PDB-8aij: STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN P... -
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Open data
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Basic information
Entry | Database: PDB / ID: 8aij | ||||||
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Title | STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PAO1 IN COMPLEX WITH N-(alpha-L-Fucopyranosyl)benzamide (6) | ||||||
![]() | Fucose-binding lectin PA-IIL | ||||||
![]() | SUGAR BINDING PROTEIN / P. aeruginosa lectin / LecB / Inhibitor | ||||||
Function / homology | Lectin, sugar-binding / Calcium-mediated lectin / Calcium-mediated lectin superfamily / Fucose-binding lectin II (PA-IIL) / single-species biofilm formation / carbohydrate binding / metal ion binding / N-(alpha-L-Fucopyranosyl)benzamide / Fucose-binding lectin PA-IIL![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Meiers, J. / Mala, P. / Varrot, A. / Siebs, E. / Imberty, A. / Titz, A. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Discovery of N -beta-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB. Authors: Mala, P. / Siebs, E. / Meiers, J. / Rox, K. / Varrot, A. / Imberty, A. / Titz, A. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 118.6 KB | Display | ![]() |
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PDB format | ![]() | Display | ![]() | |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.9 MB | Display | ![]() |
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Full document | ![]() | 1.9 MB | Display | |
Data in XML | ![]() | 24.9 KB | Display | |
Data in CIF | ![]() | 36.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 8aiyC ![]() 5a3oS S: Starting model for refinement C: citing same article ( |
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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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Unit cell |
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Components
#1: Protein | Mass: 11734.707 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() #2: Chemical | ChemComp-CA / #3: Chemical | ChemComp-M9I / #4: Chemical | ChemComp-EDO / #5: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.21 Å3/Da / Density % sol: 44.44 % / Description: plates |
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Crystal grow | Temperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 4.4 Details: 24% PEG 8K, 1M LiCl and 100 mM sodium acetate pH = 4.4 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Jun 19, 2022 Details: Cryogenically cooled channel cut crystal monochromator, a convex prefocussing mirror and a Kirkpatrick-Baez pair of focussing mirrors |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9801 Å / Relative weight: 1 |
Reflection | Resolution: 1.5→40.69 Å / Num. obs: 211861 / % possible obs: 95.5 % / Redundancy: 3.4 % / CC1/2: 0.997 / Rmerge(I) obs: 0.051 / Rpim(I) all: 0.051 / Rrim(I) all: 0.072 / Net I/σ(I): 12.9 |
Reflection shell | Resolution: 1.5→1.53 Å / Redundancy: 3.3 % / Rmerge(I) obs: 1.53 / Mean I/σ(I) obs: 3.4 / Num. unique obs: 9941 / CC1/2: 0.881 / Rpim(I) all: 0.318 / Rrim(I) all: 0.45 / % possible all: 92.49 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 5A3O Resolution: 1.5→40.69 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.966 / SU B: 1.154 / SU ML: 0.043 / Cross valid method: FREE R-VALUE / ESU R: 0.072 / ESU R Free: 0.074 Details: Hydrogens have been added in their 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 BULK SOLVENT | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 15.5 Å2
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Refinement step | Cycle: LAST / Resolution: 1.5→40.69 Å
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Refine LS restraints |
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LS refinement shell |
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