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- PDB-7ncu: Glutathione-S-transferase GliG mutant K127G in complex with oxidi... -
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Open data
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Basic information
Entry | Database: PDB / ID: 7ncu | ||||||
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Title | Glutathione-S-transferase GliG mutant K127G in complex with oxidized glutathione | ||||||
![]() | Glutathione S-transferase GliG | ||||||
![]() | BIOSYNTHETIC PROTEIN / Aspergillus fumigatus / mycotoxin / glutathione-S-transferase / carbon-sulphur-bond / epidithiodioxopiperazine | ||||||
Function / homology | ![]() | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Groll, M. / Huber, E.M. | ||||||
![]() | ![]() Title: Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin. Authors: Scherlach, K. / Kuttenlochner, W. / Scharf, D.H. / Brakhage, A.A. / Hertweck, C. / Groll, M. / Huber, E.M. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 237.4 KB | Display | ![]() |
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PDB format | ![]() | 189.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 7nc1C ![]() 7nc2C ![]() 7nc3SC ![]() 7nc5C ![]() 7nc6C ![]() 7nc8C ![]() 7nc9C ![]() 7ncbC ![]() 7ncdC ![]() 7nceC ![]() 7nclC ![]() 7ncmC ![]() 7ncnC ![]() 7ncoC ![]() 7ncpC ![]() 7nctC 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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Unit cell |
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Components
#1: Protein | Mass: 28890.885 Da / Num. of mol.: 2 / Mutation: K127G Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.58 Å3/Da / Density % sol: 52.4 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 8.5 / Details: 0.1 M tris pH 8.5, 29 % PEG6000 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Sep 12, 2020 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.5→45 Å / Num. obs: 90330 / % possible obs: 95.8 % / Redundancy: 4.1 % / Rmerge(I) obs: 0.055 / Net I/σ(I): 12.3 |
Reflection shell | Resolution: 1.5→1.6 Å / Rmerge(I) obs: 0.615 / Mean I/σ(I) obs: 1.8 / Num. unique obs: 16041 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 7NC3 Resolution: 1.5→30 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.969 / SU B: 4.571 / SU ML: 0.069 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.072 / ESU R Free: 0.064 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
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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 max: 87.67 Å2 / Biso mean: 27.234 Å2 / Biso min: 16.52 Å2
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Refinement step | Cycle: final / Resolution: 1.5→30 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.5→1.539 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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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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