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- PDB-5d40: Crystal structure of the 5-selective H176Y mutant of Cytochrome TxtE -
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Open data
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Basic information
Entry | Database: PDB / ID: 5d40 | |||||||||
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Title | Crystal structure of the 5-selective H176Y mutant of Cytochrome TxtE | |||||||||
![]() | P450-like protein | |||||||||
![]() | OXIDOREDUCTASE / cytochrome / p450 / heme / regioselectivity / F/G loop | |||||||||
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 | ![]() ![]() ![]() ![]() | |||||||||
![]() | Cahn, J.K.B. / Dodani, S.C. / Arnold, F.H. | |||||||||
Funding support | ![]()
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![]() | ![]() Title: Discovery of a regioselectivity switch in nitrating P450s guided by molecular dynamics simulations and Markov models. Authors: Dodani, S.C. / Kiss, G. / Cahn, J.K. / Su, Y. / Pande, V.S. / Arnold, F.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 | ![]() | 386.2 KB | Display | ![]() |
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PDB format | ![]() | 310.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.1 MB | Display | ![]() |
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Full document | ![]() | 1.2 MB | Display | |
Data in XML | ![]() | 43.4 KB | Display | |
Data in CIF | ![]() | 67.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 5d3uC ![]() 4tpnS C: citing same article ( S: Starting model for refinement |
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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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Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 47160.496 Da / Num. of mol.: 2 / Mutation: H176Y Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Strain: 87.22 / Gene: SCAB_31831 / Plasmid: pET28b+ / Production host: ![]() ![]() |
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-Non-polymers , 5 types, 1169 molecules ![](data/chem/img/HEM.gif)
![](data/chem/img/TRP.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/TRP.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | #3: Chemical | #4: Chemical | ChemComp-GOL / #5: Chemical | ChemComp-CL / | #6: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.19 Å3/Da / Density % sol: 43.87 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 5.5 / Details: 25% PEG 3350, 200mM MgCl2, 100mM Bis-Tris pH 5.5 |
-Data collection
Diffraction | Mean temperature: 100 K | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: ![]() ![]() ![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 13, 2015 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Monochromator: LIQUID NITROGEN-COOLED DOUBLE CRYSTAL K-B FOCUSING MIRRORS Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.9795 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.15→72.206 Å / Num. all: 120407 / Num. obs: 120407 / % possible obs: 97.5 % / Redundancy: 4.7 % / Rpim(I) all: 0.052 / Rrim(I) all: 0.113 / Rsym value: 0.1 / Net I/av σ(I): 5.349 / Net I/σ(I): 8 / Num. measured all: 564788 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1 / Rejects: _
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-Phasing
Phasing | Method: ![]() | |||||||||
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Phasing MR | Model details: Phaser MODE: MR_AUTO
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4TPN Resolution: 1.51→72.206 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.953 / WRfactor Rfree: 0.2062 / WRfactor Rwork: 0.1384 / FOM work R set: 0.765 / SU B: 3.777 / SU ML: 0.061 / SU R Cruickshank DPI: 0.0952 / SU Rfree: 0.0864 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.095 / ESU R Free: 0.086 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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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: 82.42 Å2 / Biso mean: 13.754 Å2 / Biso min: 3.69 Å2
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Refinement step | Cycle: final / Resolution: 1.51→72.206 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.508→1.547 Å / Total num. of bins used: 20
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