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Open data
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Basic information
Entry | Database: PDB / ID: 7adx | ||||||
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Title | SFX structure of dehaloperoxidase B in the oxyferrous form | ||||||
![]() | Dehaloperoxidase B | ||||||
![]() | OXIDOREDUCTASE / oxyferrous / ferrous / serial crystallography / oxygen | ||||||
Function / homology | ![]() oxygen carrier activity / oxygen binding / peroxidase activity / heme binding / metal ion binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Moreno Chicano, T. / Ebrahim, A. / Worrall, J.W. / Axford, D.A. / Owada, S. / Tosha, T. / Sugimoto, H. / Strange, R.W. / Owen, R.L. / Hough, M.A. | ||||||
Funding support | ![]()
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![]() | ![]() Title: SFX structure of dehaloperoxidase B from Amphitrite ornata in the oxyferrous form Authors: Moreno Chicano, T. / Ebrahim, A. / Worrall, J.W. / Axford, D.A. / Owada, S. / Tosha, T. / Sugimoto, H. / Strange, R.W. / Owen, R.L. / Hough, M.A. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 71.3 KB | Display | ![]() |
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PDB format | ![]() | 51.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.1 MB | Display | ![]() |
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Full document | ![]() | 1.1 MB | Display | |
Data in XML | ![]() | 12.7 KB | Display | |
Data in CIF | ![]() | 17.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3ixfS 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
#1: Protein | Mass: 15545.656 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() #2: Chemical | #3: Chemical | #4: Chemical | ChemComp-OXY / | #5: Water | ChemComp-HOH / | Has ligand of interest | N | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.29 Å3/Da / Density % sol: 46.38 % |
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Crystal grow | Temperature: 277 K / Method: batch mode / pH: 6 Details: DHP in 20 mM MES pH 6 mixed with 40% PEG 4000, 200 mM ammonium sulfate in 1 to 4 ratio with total volume of 250 to 500 microlitres |
-Data collection
Diffraction | Mean temperature: 301 K / Serial crystal experiment: Y | |||||||||||||||
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Diffraction source | Source: ![]() ![]() ![]() | |||||||||||||||
Detector | Type: MPCCD / Detector: CCD / Date: Jun 11, 2018 | |||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||
Radiation wavelength | Wavelength: 1.13 Å / Relative weight: 1 | |||||||||||||||
Reflection twin |
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Reflection | Resolution: 1.85→48.24 Å / Num. obs: 25099 / % possible obs: 100 % / Redundancy: 322 % / Biso Wilson estimate: 28.1 Å2 / CC1/2: 0.98 / R split: 0.12 / Net I/σ(I): 6.8 | |||||||||||||||
Reflection shell | Resolution: 1.85→1.9 Å / Redundancy: 224 % / Num. unique obs: 1213 / CC1/2: 0.5 / R split: 0.6 / % possible all: 100 | |||||||||||||||
Serial crystallography measurement | Pulse duration: 10 fsec. / XFEL pulse repetition rate: 30 Hz | |||||||||||||||
Serial crystallography sample delivery | Description: fixed target / Method: fixed target | |||||||||||||||
Serial crystallography sample delivery fixed target | Description: Oxford Chip / Sample dehydration prevention: mylar film / Sample holding: Silicon chip / Sample solvent: mother liquor / Support base: xy stage |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 3ixf Resolution: 1.85→45.63 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.957 / SU B: 1.761 / SU ML: 0.056 / SU R Cruickshank DPI: 0.0262 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.026 / ESU R Free: 0.024 / 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: 69.61 Å2 / Biso mean: 29.76 Å2 / Biso min: 17.35 Å2
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Refinement step | Cycle: final / Resolution: 1.85→45.63 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.845→1.893 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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