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- PDB-8i2a: E. coli tryptophanyl-tRNA synthetase bound with a chemical fragme... -
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Open data
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Basic information
Entry | Database: PDB / ID: 8i2a | ||||||
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Title | E. coli tryptophanyl-tRNA synthetase bound with a chemical fragment at the dimerization interface | ||||||
![]() | Tryptophan--tRNA ligase | ||||||
![]() | LIGASE / tryptophanyl-tRNA synthetase / dimer interface / fragment screening / antibacterials | ||||||
Function / homology | ![]() tryptophan-tRNA ligase / tryptophan-tRNA ligase activity / tryptophanyl-tRNA aminoacylation / ATP binding / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Xiang, M. / Zhou, H. | ||||||
Funding support | ![]()
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![]() | ![]() Title: An asymmetric structure of bacterial TrpRS supports the half-of-the-sites catalytic mechanism and facilitates antimicrobial screening. Authors: Xiang, M. / Xia, K. / Chen, B. / Luo, Z. / Yu, Y. / Jiang, L. / Zhou, H. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 140.4 KB | Display | ![]() |
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PDB format | ![]() | 106.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 999.7 KB | Display | ![]() |
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Full document | ![]() | 1002 KB | Display | |
Data in XML | ![]() | 24.4 KB | Display | |
Data in CIF | ![]() | 34.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 8i1wC ![]() 8i1yC ![]() 8i1zC ![]() 8i27C ![]() 8i2cC ![]() 8i2jC ![]() 8i2lC ![]() 8i2mC ![]() 8i4iC ![]() 5v0iS S: Starting model for refinement C: citing same article ( |
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Similar structure data | Similarity search - Function & homology ![]() |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 38373.738 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() |
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-Non-polymers , 5 types, 124 molecules ![](data/chem/img/SO4.gif)
![](data/chem/img/TYM.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/5OB.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/TYM.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/5OB.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | #3: Chemical | ChemComp-TYM / | #4: Chemical | ChemComp-EDO / | #5: Chemical | ChemComp-5OB / | #6: Water | ChemComp-HOH / | |
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-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.4 Å3/Da / Density % sol: 48.8 % |
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Crystal grow | Temperature: 290 K / Method: vapor diffusion, sitting drop Details: 0.16M Ammonium sulfate, 0.1M HEPES pH 7.5, 25% PEG 3350 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Nov 19, 2020 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9785 Å / Relative weight: 1 |
Reflection | Resolution: 2.35→50 Å / Num. obs: 30223 / % possible obs: 99.5 % / Redundancy: 3.4 % / CC1/2: 0.99 / Rmerge(I) obs: 0.126 / Rpim(I) all: 0.081 / Rrim(I) all: 0.151 / Net I/σ(I): 7 |
Reflection shell | Resolution: 2.35→2.44 Å / % possible obs: 99.6 % / Redundancy: 3.3 % / Rmerge(I) obs: 0.614 / Num. measured all: 10471 / Num. unique obs: 3155 / CC1/2: 0.744 / Rpim(I) all: 0.395 / Rrim(I) all: 0.732 / Net I/σ(I) obs: 2 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 5V0I Resolution: 2.35→50 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.918 / SU B: 9.085 / SU ML: 0.208 / Cross valid method: THROUGHOUT / ESU R: 0.415 / ESU R Free: 0.249 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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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 mean: 35.589 Å2
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Refinement step | Cycle: 1 / Resolution: 2.35→50 Å
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Refine LS restraints |
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