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- PDB-8ae8: Crystal structure of a staphylococcal orthologue of CYP134A1 (CYP... -
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Open data
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Basic information
Entry | Database: PDB / ID: 8ae8 | ||||||
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Title | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment | ||||||
![]() | Cytochrome P450 protein | ||||||
![]() | OXIDOREDUCTASE / CLL / Pulcherrimin / CYP134A1 / fragment / heme / iron / CYPX / P450 / cytochrome / staphylococcus | ||||||
Function / homology | ![]() Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / monooxygenase activity / iron ion binding / heme binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Snee, M. / Katariya, M. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment Authors: Snee, M. / Katariya, 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 | ![]() | 307.1 KB | Display | ![]() |
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PDB format | ![]() | 209.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1 MB | Display | ![]() |
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Full document | ![]() | 1 MB | Display | |
Data in XML | ![]() | 17.9 KB | Display | |
Data in CIF | ![]() | 25.5 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 8a8lC ![]() 8a91C ![]() 7pq1S 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
#1: Protein | Mass: 45974.688 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: A0A380DQV1, pulcherriminic acid synthase |
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#2: Chemical | ChemComp-HEM / |
#3: Chemical | ChemComp-LUU / |
#4: Water | ChemComp-HOH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.51 Å3/Da / Density % sol: 50.93 % |
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Crystal grow | Temperature: 277.15 K / Method: vapor diffusion, sitting drop Details: 0.05M Magnesium chloride hexahydrate, 0.05M sodium citrate tribasic, 0.1M Bis-tris propane pH 7.8, 22.5% v/v PEG smear high. |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Dec 15, 2020 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9795 Å / Relative weight: 1 |
Reflection | Resolution: 1.92→55.19 Å / Num. obs: 35640 / % possible obs: 100 % / Redundancy: 13.1 % / Biso Wilson estimate: 37.44 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.094 / Rpim(I) all: 0.027 / Net I/σ(I): 13.1 |
Reflection shell | Resolution: 1.92→1.97 Å / Redundancy: 13.3 % / Rmerge(I) obs: 1.661 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 2358 / CC1/2: 0.936 / Rpim(I) all: 0.472 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 7PQ1 Resolution: 1.92→55.19 Å / SU ML: 0.2642 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 30.035 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 54.16 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.92→55.19 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Origin x: -17.3249465673 Å / Origin y: -23.1245692334 Å / Origin z: -5.89876145513 Å
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Refinement TLS group | Selection details: all |