+Open data
-Basic information
Entry | Database: PDB / ID: 7qe4 | ||||||
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Title | B-trefoil lectin from Salpingoeca rosetta in complex with GalNAc | ||||||
Components | Sarol-1 | ||||||
Keywords | SUGAR BINDING PROTEIN / lectin / GalNAc / b-trefoil / pore forming lectin | ||||||
Function / homology | : / Ricin B-like lectins / 2-acetamido-2-deoxy-alpha-D-galactopyranose / 2-acetamido-2-deoxy-beta-D-galactopyranose / Uncharacterized protein Function and homology information | ||||||
Biological species | Salpingoeca rosetta (eukaryote) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.7 Å | ||||||
Authors | Notova, S. / Varrot, A. | ||||||
Funding support | European Union, 1items
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Citation | Journal: Commun Biol / Year: 2022 Title: The choanoflagellate pore-forming lectin SaroL-1 punches holes in cancer cells by targeting the tumor-related glycosphingolipid Gb3. Authors: Notova, S. / Bonnardel, F. / Rosato, F. / Siukstaite, L. / Schwaiger, J. / Lim, J.H. / Bovin, N. / Varrot, A. / Ogawa, Y. / Romer, W. / Lisacek, F. / Imberty, A. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7qe4.cif.gz | 291.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7qe4.ent.gz | Display | PDB format | |
PDBx/mmJSON format | 7qe4.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7qe4_validation.pdf.gz | 2.6 MB | Display | wwPDB validaton report |
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Full document | 7qe4_full_validation.pdf.gz | 2.6 MB | Display | |
Data in XML | 7qe4_validation.xml.gz | 35 KB | Display | |
Data in CIF | 7qe4_validation.cif.gz | 55.6 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/qe/7qe4 ftp://data.pdbj.org/pub/pdb/validation_reports/qe/7qe4 | HTTPS FTP |
-Related structure data
Related structure data | 7qe3SC 7r55C S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data | Similarity search - Function & homologyF&H Search |
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Ens-ID: 1 / Beg auth comp-ID: PHE / Beg label comp-ID: PHE / End auth comp-ID: PRO / End label comp-ID: PRO / Auth seq-ID: 5 - 326 / Label seq-ID: 26 - 347
NCS ensembles : (Details: Local NCS retraints between domains: 1 2) |
-Components
-Protein , 1 types, 2 molecules AAABBB
#1: Protein | Mass: 38930.316 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Salpingoeca rosetta (eukaryote) / Gene: PTSG_08235 / Plasmid: pET28aTEV / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: F2UID9 |
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-Sugars , 2 types, 8 molecules
#2: Sugar | ChemComp-A2G / #3: Sugar | |
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-Non-polymers , 3 types, 980 molecules
#4: Chemical | ChemComp-CL / | ||
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#5: Chemical | #6: Water | ChemComp-HOH / | |
-Details
Has ligand of interest | Y |
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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: 2.43 Å3/Da / Density % sol: 49.5 % / Description: rock |
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Crystal grow | Temperature: 292 K / Method: vapor diffusion / pH: 6.5 Details: 0.1 M MOPSO, Bis-Tris pH 6.5, 100 mM AA Morpheus I, 25 % PEG SMEAR MEDIUM |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | ||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.980107 Å | ||||||||||||||||||
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 13, 2020 | ||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||
Radiation wavelength | Wavelength: 0.980107 Å / Relative weight: 1 | ||||||||||||||||||
Reflection | Resolution: 1.7→45.19 Å / Num. obs: 79471 / % possible obs: 100 % / Redundancy: 8.5 % / CC1/2: 0.999 / Rmerge(I) obs: 0.078 / Rpim(I) all: 0.041 / Rrim(I) all: 0.089 / Net I/σ(I): 14.6 | ||||||||||||||||||
Reflection shell | Num. unique obs: 79471 / Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 7QE3 Resolution: 1.7→44.28 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.948 / SU B: 2.06 / SU ML: 0.068 / Cross valid method: FREE R-VALUE / ESU R: 0.103 / ESU R Free: 0.103 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: 19.143 Å2
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Refinement step | Cycle: LAST / Resolution: 1.7→44.28 Å
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Refine LS restraints |
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Refine LS restraints NCS |
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LS refinement shell |
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