+Open data
-Basic information
Entry | Database: PDB / ID: 7l07 | ||||||||||||
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Title | Last common ancestor of HMPPK and PLK/HMPPK vitamin kinases | ||||||||||||
Components | Ancestral Protein AncCAncestor | ||||||||||||
Keywords | TRANSFERASE / Ancestral sequence reconstruction / Hydroxymethylpyrimidine Kinase / Pyridoxal Kinase | ||||||||||||
Function / homology | ALUMINUM FLUORIDE Function and homology information | ||||||||||||
Biological species | synthetic construct (others) | ||||||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å | ||||||||||||
Authors | Gonzalez-Ordenes, F. / Maturana, P. / Herrera-Morande, A. / Araya, G. / Arizabalos, S. / Castro-Fernandez, V. | ||||||||||||
Funding support | Chile, 3items
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Citation | Journal: Protein Sci. / Year: 2021 Title: Crystal structure and molecular dynamics simulations of a promiscuous ancestor reveal residues and an epistatic interaction involved in substrate binding and catalysis in the ATP-dependent ...Title: Crystal structure and molecular dynamics simulations of a promiscuous ancestor reveal residues and an epistatic interaction involved in substrate binding and catalysis in the ATP-dependent vitamin kinase family members. Authors: Gonzalez-Ordenes, F. / Bravo-Moraga, F. / Gonzalez, E. / Hernandez-Cabello, L. / Alzate-Morales, J. / Guixe, V. / Castro-Fernandez, V. | ||||||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7l07.cif.gz | 63.1 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7l07.ent.gz | 40.8 KB | Display | PDB format |
PDBx/mmJSON format | 7l07.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/l0/7l07 ftp://data.pdbj.org/pub/pdb/validation_reports/l0/7l07 | HTTPS FTP |
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-Related structure data
Related structure data | 4c5kS 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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Unit cell |
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Components on special symmetry positions |
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-Components
#1: Protein | Mass: 30066.162 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) / References: hydroxymethylpyrimidine kinase | ||||
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#2: Chemical | #3: Water | ChemComp-HOH / | Has ligand of interest | Y | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.52 Å3/Da / Density % sol: 51.21 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 Details: Protein: 20 mM tris 7.8, 10 mM MgCl, 10 mM ADP, 1 mM AlCl3 and 30 mM NaF. Crystalization condition: 0.2 M Magnesium chloride hexahydrate, 0.1 M Tris pH 7.0 and 10% w/v PEG 8000 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: LNLS / Beamline: W01B-MX2 / Wavelength: 1.45854 Å |
Detector | Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Jun 12, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.45854 Å / Relative weight: 1 |
Reflection | Resolution: 2→46.58 Å / Num. obs: 22065 / % possible obs: 99.91 % / Redundancy: 10.9 % / Biso Wilson estimate: 25.56 Å2 / CC1/2: 0.998 / CC star: 1 / Rmerge(I) obs: 0.1453 / Rpim(I) all: 0.04585 / Rrim(I) all: 0.1525 / Net I/av σ(I): 13.52 / Net I/σ(I): 13.52 |
Reflection shell | Resolution: 2→2.072 Å / Redundancy: 10 % / Rmerge(I) obs: 1.07 / Mean I/σ(I) obs: 2.06 / Num. unique obs: 2142 / CC1/2: 0.793 / CC star: 0.94 / Rpim(I) all: 0.3518 / % possible all: 99.86 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4C5K Resolution: 2→46.58 Å / SU ML: 0.2249 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 20.8206 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 27.22 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2→46.58 Å
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Refine LS restraints |
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LS refinement shell |
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