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- PDB-4a6s: Structure of the PAIL lectin from Pseudomonas aeruginosa in compl... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4a6s | ||||||
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Title | Structure of the PAIL lectin from Pseudomonas aeruginosa in complex with 2-Naphtyl-1-thio-beta-D-galactopyranoside | ||||||
![]() | PA-I GALACTOPHILIC LECTIN | ||||||
![]() | SUGAR BINDING PROTEIN / SUGAR-BINDING PROTEIN / ![]() | ||||||
Function / homology | ![]() heterophilic cell-cell adhesion via plasma membrane cell adhesion molecules / ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Rodrigue, J. / Ganne, G. / Blanchard, B. / Saucier, C. / Giguere, D. / Chiao, T.S. / Varrot, A. / Imberty, A. / Roy, R. | ||||||
![]() | ![]() Title: Aromatic Thioglycoside Inhibitors Against the Virulence Factor Leca from Pseudomonas Aeruginosa. Authors: Rodrigue, J. / Ganne, G. / Blanchard, B. / Saucier, C. / Giguere, D. / Shiao, T.C. / Varrot, A. / Imberty, A. / Roy, R. | ||||||
History |
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Remark 650 | HELIX DETERMINATION METHOD: AUTHOR PROVIDED. |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 199.4 KB | Display | ![]() |
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PDB format | ![]() | 162.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 1okoS S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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2 | ![]()
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Unit cell |
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Components on special symmetry positions |
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Noncrystallographic symmetry (NCS) | NCS oper:
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Components
#1: Protein | Mass: 12770.137 Da / Num. of mol.: 4 / Fragment: RESIDUES 2-122 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() #2: Chemical | ChemComp-CA / #3: Sugar | ChemComp-GS9 / #4: Water | ChemComp-HOH / | ![]() Sequence details | ALL NUMBERING SHIFTED BY 1 SINCE N-TERMINAL METHIONINE | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.06 Å3/Da / Density % sol: 59.78 % / Description: NONE |
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Crystal grow![]() | pH: 4.5 Details: 0.8 M LISO4, 100 MM SODIUM ACETATE PH 4.5, 25% GLYCEROL (ADDED FOR CRYPROTECTION). |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jul 25, 2008 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.15→40 Å / Num. obs: 37963 / % possible obs: 99.5 % / Observed criterion σ(I): 2 / Redundancy: 3.5 % / Biso Wilson estimate: 40 Å2 / Rmerge(I) obs: 0.04 / Net I/σ(I): 14.4 |
Reflection shell | Resolution: 2.15→2.27 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.39 / Mean I/σ(I) obs: 2.3 / % possible all: 99.9 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 1OKO Resolution: 2.15→38.13 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.93 / SU B: 14.076 / SU ML: 0.174 / Cross valid method: THROUGHOUT / ESU R: 0.207 / ESU R Free: 0.188 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 44.949 Å2
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Refinement step | Cycle: LAST / Resolution: 2.15→38.13 Å
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Refine LS restraints |
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