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Yorodumi- PDB-7qz9: Transcriptional regulator LmrR with Trp-67 and Trp-96 replaced by... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7qz9 | ||||||
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Title | Transcriptional regulator LmrR with Trp-67 and Trp-96 replaced by the unnatural amino acid 5,6-difluoroTrp | ||||||
Components | Transcriptional regulator, PadR-like familyTranscriptional regulation | ||||||
Keywords | DNA BINDING PROTEIN / Transcriptional regulator / PadR / fluorinated tryptophan / daunomycin / pi-pi interactions | ||||||
Function / homology | Transcription regulator PadR, N-terminal / Transcriptional regulator PadR-like family / Winged helix DNA-binding domain superfamily / Winged helix-like DNA-binding domain superfamily / Transcriptional regulator, PadR-like family Function and homology information | ||||||
Biological species | Lactococcus cremoris (lactic acid bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.31 Å | ||||||
Authors | Thunnissen, A.M.W.H. | ||||||
Funding support | 1items
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Citation | Journal: J.Am.Chem.Soc. / Year: 2022 Title: The Role of Tryptophan in pi Interactions in Proteins: An Experimental Approach. Authors: Shao, J. / Kuiper, B.P. / Thunnissen, A.W.H. / Cool, R.H. / Zhou, L. / Huang, C. / Dijkstra, B.W. / Broos, J. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7qz9.cif.gz | 137 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7qz9.ent.gz | 109.7 KB | Display | PDB format |
PDBx/mmJSON format | 7qz9.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/qz/7qz9 ftp://data.pdbj.org/pub/pdb/validation_reports/qz/7qz9 | HTTPS FTP |
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-Related structure data
Related structure data | 7qz5C 7qz6C 7qz7C 7qz8C 3f8bS C: citing same article (ref.) S: Starting model for refinement |
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Similar structure data | Similarity search - Function & homologyF&H Search |
-Links
-Assembly
Deposited unit |
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Ens-ID: 1
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-Components
#1: Protein | Mass: 14379.216 Da / Num. of mol.: 2 / Mutation: W67 and W96 are replaced by 5,6-difluoroTrp Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lactococcus cremoris (lactic acid bacteria) Strain: MG1363 / Gene: llmg_0323 / Production host: Escherichia coli (E. coli) / References: UniProt: A2RI36 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: 2.12 Å3/Da / Density % sol: 41.86 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.1 Details: Protein solution: 6 mg/ml in 20 mM Tris-HCl, pH 8.0, 300 mM NaCl. Reservoir solution: 100 mM SPG buffer, pH 6.1, 25% PEG 1500 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | ||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.91165 Å | ||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Sep 26, 2015 | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.91165 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 2.31→43.39 Å / Num. obs: 10549 / % possible obs: 97.8 % / Redundancy: 3.4 % / Biso Wilson estimate: 60.91 Å2 / CC1/2: 1 / Rmerge(I) obs: 0.041 / Rpim(I) all: 0.026 / Rrim(I) all: 0.049 / Net I/σ(I): 9 / Num. measured all: 36134 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Phasing
Phasing | Method: molecular replacement |
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3F8B Resolution: 2.31→43.39 Å / SU ML: 0.3 / Cross valid method: THROUGHOUT / σ(F): 2.03 / Phase error: 37.29 / Stereochemistry target values: ML
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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 max: 187.71 Å2 / Biso mean: 92.91 Å2 / Biso min: 40.79 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.31→43.39 Å
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Refine LS restraints NCS |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 4
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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