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Yorodumi- PDB-2dtz: Crystal Structure of multidrug binding protein QacR from Staphylo... -
+Open data
-Basic information
Entry | Database: PDB / ID: 2dtz | ||||||
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Title | Crystal Structure of multidrug binding protein QacR from Staphylococcus aureus cocrystallized with compound DB75 | ||||||
Components | HTH-type transcriptional regulator qacR | ||||||
Keywords | TRANSCRIPTION / MULTIDRUG RECOGNITION / DB75 / QACR / MULTIDRUG BINDING PROTEIN | ||||||
Function / homology | Function and homology information DNA-binding transcription factor activity / negative regulation of DNA-templated transcription / DNA binding Similarity search - Function | ||||||
Biological species | Staphylococcus aureus (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å | ||||||
Authors | Brooks, B.E. / Brennan, R.G. | ||||||
Citation | Journal: J.Am.Chem.Soc. / Year: 2007 Title: Multidrug-Binding Transcription Factor QacR Binds the Bivalent Aromatic Diamidines DB75 and DB359 in Multiple Positions Authors: Brooks, B.E. / Piro, K.M. / Brennan, R.G. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2dtz.cif.gz | 158.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2dtz.ent.gz | 127.6 KB | Display | PDB format |
PDBx/mmJSON format | 2dtz.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/dt/2dtz ftp://data.pdbj.org/pub/pdb/validation_reports/dt/2dtz | HTTPS FTP |
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-Related structure data
Related structure data | 2hq5C 1jt6S 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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2 |
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Unit cell |
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-Components
#1: Protein | Mass: 22983.023 Da / Num. of mol.: 4 / Mutation: C72A, C141S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: QacR, SAVP031 / Plasmid: pttq18 / Production host: Escherichia coli (E. coli) / References: UniProt: P0A0N4 #2: Chemical | ChemComp-SO4 / #3: Water | ChemComp-HOH / | |
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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: 3.76 Å3/Da / Density % sol: 67.32 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 4.6 Details: Mother liquor consists of 2.3 -2.7M ammonium sulfate and 0.1M sodium acetate. The protein stock solution is 10mg/mL and is mixed with a 1:1 dilution with the mother liquor. The ligand is ...Details: Mother liquor consists of 2.3 -2.7M ammonium sulfate and 0.1M sodium acetate. The protein stock solution is 10mg/mL and is mixed with a 1:1 dilution with the mother liquor. The ligand is added to the protein stock solution at concentrations of 200-500 micromolar., pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ALS / Beamline: 8.2.1 / Wavelength: 1 Å |
Detector | Type: ADSC QUANTUM 210 / Detector: CCD / Date: Dec 14, 2004 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.8→76.7 Å / Num. all: 35209 / Num. obs: 34470 / % possible obs: 97.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Biso Wilson estimate: 52.8 Å2 |
Reflection shell | Resolution: 2.8→2.95 Å / Redundancy: 2.6 % / Rmerge(I) obs: 0.377 / Mean I/σ(I) obs: 2 / Num. unique all: 4828 / % possible all: 96.3 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1jt6 Resolution: 2.8→76.7 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 2688886.24 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber Details: DB75 ligand is disordered. The A and B chains and D and E chains form two distinct dimers. The A and B dimer assumes the drug bound conformation. The D and E dimer assumes the apo conformation.
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 59.3873 Å2 / ksol: 0.334565 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 70.3 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.8→76.7 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.8→2.98 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 6
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Xplor file |
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