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- PDB-8g36: Crystal structure of F182L-CYP199A4 in complex with terephthalic acid -
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Open data
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Basic information
Entry | Database: PDB / ID: 8g36 | ||||||
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Title | Crystal structure of F182L-CYP199A4 in complex with terephthalic acid | ||||||
![]() | Cytochrome P450 | ||||||
![]() | OXIDOREDUCTASE / cytochrome / bacterial P450 | ||||||
Function / homology | ![]() cholest-4-en-3-one 26-monooxygenase activity / steroid hydroxylase activity / cholesterol catabolic process / iron ion binding / heme binding Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Lee, J.H.Z. / Bruning, J.B. / Bell, S.G. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Engineering C-C Bond Cleavage Activity into a P450 Monooxygenase Enzyme. Authors: Miller, J.C. / Lee, J.H.Z. / Mclean, M.A. / Chao, R.R. / Stone, I.S.J. / Pukala, T.L. / Bruning, J.B. / De Voss, J.J. / Schuler, M.A. / Sligar, S.G. / Bell, S.G. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 98 KB | Display | ![]() |
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PDB format | ![]() | 70.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 8g35C ![]() 5uvbS 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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1 |
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Unit cell |
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Components
#1: Protein | Mass: 44553.414 Da / Num. of mol.: 1 / Mutation: F182L Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Strain: HaA2 / Gene: RPB_3613 / Production host: ![]() ![]() |
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#2: Chemical | ChemComp-HEM / |
#3: Chemical | ChemComp-UB7 / |
#4: Chemical | ChemComp-CL / |
#5: Water | ChemComp-HOH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.96 Å3/Da / Density % sol: 37.26 % |
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Crystal grow | Temperature: 289 K / Method: vapor diffusion, hanging drop Details: 0.2 M Magnesium Acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20-32 % w/v polyethylene glycol (PEG) 3350 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 210r / Detector: CCD / Date: Jul 29, 2022 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9537 Å / Relative weight: 1 |
Reflection | Resolution: 2.1→44.28 Å / Num. obs: 20827 / % possible obs: 99.3 % / Redundancy: 6.8 % / CC1/2: 0.967 / Rmerge(I) obs: 0.417 / Rpim(I) all: 0.172 / Rrim(I) all: 0.452 / Χ2: 0.56 / Net I/σ(I): 3.4 / Num. measured all: 142133 |
Reflection shell | Resolution: 2.1→2.16 Å / % possible obs: 94.2 % / Redundancy: 6.6 % / Rmerge(I) obs: 1.915 / Num. measured all: 10500 / Num. unique obs: 1594 / CC1/2: 0.409 / Rpim(I) all: 0.792 / Rrim(I) all: 2.076 / Χ2: 0.53 / Net I/σ(I) obs: 0.9 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 5UVB Resolution: 2.1→44.28 Å / SU ML: 0.29 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 25.4 / 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.1→44.28 Å
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Refine LS restraints |
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LS refinement shell |
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