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Open data
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Basic information
Entry | Database: PDB / ID: 2as4 | ||||||
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Title | cytochrome c peroxidase in complex with 3-fluorocatechol | ||||||
![]() | Cytochrome c peroxidase, mitochondrial![]() | ||||||
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Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Brenk, R. / Vetter, S.W. / Boyce, S.E. / Goodin, D.B. / Shoichet, B.K. | ||||||
![]() | ![]() Title: Probing molecular docking in a charged model binding site. Authors: Brenk, R. / Vetter, S.W. / Boyce, S.E. / Goodin, D.B. / Shoichet, B.K. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 149.9 KB | Display | ![]() |
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PDB format | ![]() | 114.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 2anzC ![]() 2aqdC ![]() 2as1C ![]() 2as2C ![]() 2as3C ![]() 2as6C ![]() 2eunC ![]() 2euoC ![]() 2eupC ![]() 2euqC ![]() 2eurC ![]() 2eusC ![]() 2eutC ![]() 2euuC ![]() 1ac4S 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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Unit cell |
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Components
#1: Protein | ![]() Mass: 33458.258 Da / Num. of mol.: 1 / Fragment: cytochrome c peroxidase / Mutation: W191G Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() Gene: CCP1, CCP, CPO / Plasmid: PT7CCP / Species (production host): Escherichia coli / Production host: ![]() ![]() ![]() ![]() | ||
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#2: Chemical | ChemComp-K / | ||
#3: Chemical | ChemComp-HEM / ![]() | ||
#4: Chemical | #5: Water | ChemComp-HOH / | ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.9 Å3/Da / Density % sol: 59.99 % |
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Crystal grow![]() | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 4.5 Details: MPD, acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 4 / Detector: CCD / Date: Apr 10, 2005 |
Radiation | Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.3→10 Å / Num. all: 95083 / Num. obs: 95083 / % possible obs: 97 % / Rmerge(I) obs: 0.039 / Net I/σ(I): 31.3 |
Reflection shell | Resolution: 1.3→1.35 Å / % possible all: 78.9 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 1AC4 Resolution: 1.3→10 Å / Num. parameters: 24731 / Num. restraintsaints: 30076 / Cross valid method: FREE R / σ(F): 0 / Stereochemistry target values: ENGH AND HUBER Details: ANISOTROPIC REFINEMENT REDUCED FREE R (NO CUTOFF) BY 7 % and the R-factor by 8 %
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Refine analyze | Num. disordered residues: 10 / Occupancy sum hydrogen: 0 / Occupancy sum non hydrogen: 2726.91 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.3→10 Å
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Refine LS restraints |
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