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Yorodumi- PDB-4cpb: CRYSTAL STRUCTURE OF LECA IN COMPLEX WITH A DIVALENT GALACTOSIDE ... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4cpb | ||||||
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Title | CRYSTAL STRUCTURE OF LECA IN COMPLEX WITH A DIVALENT GALACTOSIDE AT 1. 57 ANGSTROM IN MAGNESIUM | ||||||
Components | (PA-I GALACTOPHILIC ...) x 2 | ||||||
Keywords | SUGAR BINDING PROTEIN / GALACTOSE BINDING / SUGAR BASED INHIBITOR | ||||||
Function / homology | Function and homology information heterophilic cell-cell adhesion via plasma membrane cell adhesion molecules / carbohydrate binding / periplasmic space / cell surface / cytoplasm Similarity search - Function | ||||||
Biological species | PSEUDOMONAS AERUGINOSA (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.57 Å | ||||||
Authors | Topin, J. / Varrot, A. / Imberty, A. / Wissinger, N. | ||||||
Citation | Journal: Angew.Chem.Int.Ed.Engl. / Year: 2014 Title: A Leca Ligand Identified from a Galactoside-Conjugate Array Inhibits Host Cell Invasion by Pseudomonas Aeruginosa. Authors: Novoa, A. / Eierhoff, T. / Topin, J. / Varrot, A. / Barluenga, S. / Imberty, A. / Romer, W. / Winssinger, N. | ||||||
History |
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Remark 650 | HELIX DETERMINATION METHOD: AUTHOR PROVIDED. | ||||||
Remark 700 | SHEET DETERMINATION METHOD: AUTHOR PROVIDED. |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4cpb.cif.gz | 212.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4cpb.ent.gz | 169.3 KB | Display | PDB format |
PDBx/mmJSON format | 4cpb.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/cp/4cpb ftp://data.pdbj.org/pub/pdb/validation_reports/cp/4cpb | HTTPS FTP |
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-Related structure data
Related structure data | 4cp9C 1okoS C: citing same article (ref.) S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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3 |
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Unit cell |
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-Components
-PA-I GALACTOPHILIC ... , 2 types, 4 molecules ABCD
#1: Protein | Mass: 12834.134 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) PSEUDOMONAS AERUGINOSA (bacteria) / Strain: PAO1 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q05097 #2: Protein | | Mass: 12818.134 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) PSEUDOMONAS AERUGINOSA (bacteria) / Strain: PAO1 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q05097 |
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-Sugars , 1 types, 4 molecules
#4: Sugar | ChemComp-GAL / |
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-Non-polymers , 7 types, 374 molecules
#3: Chemical | ChemComp-CA / #5: Chemical | ChemComp-CN8 / ( #6: Chemical | ChemComp-PEG / | #7: Chemical | ChemComp-EDO / | #8: Chemical | ChemComp-2PE / | #9: Chemical | ChemComp-CL / | #10: Water | ChemComp-HOH / | |
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-Details
Sequence details | N-TERMINAL METHIONINE |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.6 Å3/Da / Density % sol: 52.74 % / Description: THERE WAS A HIGH AND LOW RESOLUTION PASSES |
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Crystal grow | pH: 8.5 Details: SOLUTION 15 OF THE CSSI SCREEN 10 % PEG 8K, 10% PEG 1K, 100 MM TRIS 8.5 AND 200 MM MGCL2 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 1.004 |
Detector | Type: ADSC CCD / Detector: CCD / Date: Feb 3, 2013 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.004 Å / Relative weight: 1 |
Reflection | Resolution: 1.57→39.97 Å / Num. obs: 75110 / % possible obs: 99.9 % / Observed criterion σ(I): 2 / Redundancy: 7.6 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 19.2 |
Reflection shell | Resolution: 1.57→1.6 Å / Redundancy: 4 % / Rmerge(I) obs: 0.38 / Mean I/σ(I) obs: 2.9 / % possible all: 99.4 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1OKO Resolution: 1.57→39.97 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.965 / SU B: 3.642 / SU ML: 0.066 / Cross valid method: THROUGHOUT / ESU R: 0.073 / ESU R Free: 0.075 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED. DISORDERED REGIONS WERE MODELED STEREOCHEMICALLY
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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: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 35.32 Å2
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Refinement step | Cycle: LAST / Resolution: 1.57→39.97 Å
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Refine LS restraints |
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