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Yorodumi- PDB-7agk: Crystal structure of E. coli SF kinase (YihV) in complex with pro... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7agk | ||||||
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Title | Crystal structure of E. coli SF kinase (YihV) in complex with product sulfofructose phosphate (SFP) | ||||||
Components | Sulfofructose kinase | ||||||
Keywords | TRANSFERASE / sulfofructose / sulfoquinovose / SF kinase / sulfoglycolysis / sulfoEMP pathway | ||||||
Function / homology | Function and homology information sulfofructose kinase / 6-deoxy-6-sulfofructose kinase activity / 6-sulfoquinovose(1-) catabolic process / 6-sulfoquinovose(1-) catabolic process to glycerone phosphate and 3-sulfolactaldehyde / carbohydrate phosphorylation / kinase activity / ATP binding / cytosol Similarity search - Function | ||||||
Biological species | Escherichia coli (E. coli) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.97 Å | ||||||
Authors | Sharma, M. / Davies, G.J. | ||||||
Funding support | United Kingdom, 1items
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Citation | Journal: Acs Cent.Sci. / Year: 2021 Title: Molecular Basis of Sulfosugar Selectivity in Sulfoglycolysis. Authors: Sharma, M. / Abayakoon, P. / Epa, R. / Jin, Y. / Lingford, J.P. / Shimada, T. / Nakano, M. / Mui, J.W. / Ishihama, A. / Goddard-Borger, E.D. / Davies, G.J. / Williams, S.J. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7agk.cif.gz | 218.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7agk.ent.gz | 170.5 KB | Display | PDB format |
PDBx/mmJSON format | 7agk.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7agk_validation.pdf.gz | 1.3 MB | Display | wwPDB validaton report |
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Full document | 7agk_full_validation.pdf.gz | 1.3 MB | Display | |
Data in XML | 7agk_validation.xml.gz | 39.5 KB | Display | |
Data in CIF | 7agk_validation.cif.gz | 54.5 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ag/7agk ftp://data.pdbj.org/pub/pdb/validation_reports/ag/7agk | HTTPS FTP |
-Related structure data
Related structure data | 7ag1C 7ag4C 7ag6SC 7ag7C 7aghC 7ne2C S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Component-ID: _ / Refine code: _
NCS ensembles :
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-Components
#1: Protein | Mass: 32829.723 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (strain K12) (bacteria) Strain: K12 / Gene: yihV, b3883, JW5568 / Plasmid: pET21b / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P32143, sulfofructose kinase #2: Chemical | 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: 2.6 Å3/Da / Density % sol: 52.61 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8 Details: 25% PEG 1500 w/v, 0.1 M PCTP buffer pH8 (propionic acid, cacodylate, bistris propane) |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | ||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9795 Å | ||||||||||||||||||||||||||||||
Detector | Type: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Feb 15, 2019 | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.9795 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 2.97→79.16 Å / Num. obs: 29364 / % possible obs: 100 % / Redundancy: 8.1 % / CC1/2: 0.916 / Rmerge(I) obs: 0.19 / Rpim(I) all: 0.071 / Rrim(I) all: 0.203 / Net I/σ(I): 7 / Num. measured all: 238073 / Scaling rejects: 136 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 7AG6 Resolution: 2.97→79.01 Å / Cor.coef. Fo:Fc: 0.916 / Cor.coef. Fo:Fc free: 0.881 / SU B: 22.996 / SU ML: 0.406 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.465 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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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 max: 183.12 Å2 / Biso mean: 67.685 Å2 / Biso min: 25.6 Å2
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Refinement step | Cycle: final / Resolution: 2.97→79.01 Å
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Refine LS restraints |
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Refine LS restraints NCS | Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05
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LS refinement shell | Resolution: 2.97→3.047 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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