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- PDB-4i7s: T4 Lysozyme L99A/M102H with 3-trifluoromethyl-5-methyl pyrazole bound -
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Open data
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Basic information
Entry | Database: PDB / ID: 4i7s | ||||||
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Title | T4 Lysozyme L99A/M102H with 3-trifluoromethyl-5-methyl pyrazole bound | ||||||
![]() | Lysozyme | ||||||
![]() | HYDROLASE | ||||||
Function / homology | ![]() viral release from host cell by cytolysis / peptidoglycan catabolic process / cell wall macromolecule catabolic process / lysozyme / lysozyme activity / host cell cytoplasm / defense response to bacterium Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Merski, M. / Shoichet, B.K. | ||||||
![]() | ![]() Title: The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. Authors: Merski, M. / Shoichet, B.K. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 166 KB | Display | ![]() |
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PDB format | ![]() | 129.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 496.2 KB | Display | ![]() |
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Full document | ![]() | 499.8 KB | Display | |
Data in XML | ![]() | 20 KB | Display | |
Data in CIF | ![]() | 29.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4i7jC ![]() 4i7kC ![]() 4i7lC ![]() 4i7mC ![]() 4i7nC ![]() 4i7oC ![]() 4i7pC ![]() 4i7qC ![]() 4i7rC ![]() 4i7tC ![]() 4e97S S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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1 | ![]()
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2 | ![]()
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Unit cell |
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Details | The biological unit is a monomer. There are 2 biological units in the asymmetric unit (chains A and B) |
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Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 21404.426 Da / Num. of mol.: 2 Mutation: T21C, S38D, L99A, M102H, E108V, S117V, T142C, N144D Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
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-Non-polymers , 6 types, 370 molecules ![](data/chem/img/BME.gif)
![](data/chem/img/1DV.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/ACT.gif)
![](data/chem/img/HED.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/1DV.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/ACT.gif)
![](data/chem/img/HED.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | #3: Chemical | #4: Chemical | ChemComp-SO4 / #5: Chemical | #6: Chemical | ChemComp-HED / | #7: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.25 Å3/Da / Density % sol: 45.4 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 4.5 Details: 0.1 M sodium acetate, pH 4.5, 30% (w/v) PEG-6000, 0.3 M LiSO4, 3% (w/v) TMAO, 50 mM 2-mercaptoethanol, 50 mM 2-hydroxyethyl disulfide, vapor diffusion, hanging drop, temperature 277K |
-Data collection
Diffraction | Mean temperature: 100 K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: ![]() ![]() ![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Dec 9, 2010 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Monochromator: two flat Si(111) crystals, mounted in a model DCM from Khozu Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 1.116 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.69→48.508 Å / Num. obs: 42023 / % possible obs: 98.8 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 21.041 Å2 / Rmerge(I) obs: 0.056 / Net I/σ(I): 14.04 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 4E97 Resolution: 1.69→48.508 Å / Occupancy max: 1 / Occupancy min: 0.2 / FOM work R set: 0.8881 / SU ML: 0.43 / σ(F): 1.99 / Phase error: 18.66 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 41.939 Å2 / ksol: 0.372 e/Å3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 54.18 Å2 / Biso mean: 14.7495 Å2 / Biso min: 3.39 Å2
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Refinement step | Cycle: LAST / Resolution: 1.69→48.508 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 12
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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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