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- PDB-4bk3: Crystal structure of 3-hydroxybenzoate 6-hydroxylase uncovers lip... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4bk3 | ||||||
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Title | Crystal structure of 3-hydroxybenzoate 6-hydroxylase uncovers lipid- assisted flavoprotein strategy for regioselective aromatic hydroxylation: Y105F mutant | ||||||
![]() | PROBABLE SALICYLATE MONOOXYGENASE | ||||||
![]() | OXIDOREDUCTASE / FLAVOPROTEIN / GENTISATE / HYDROXYLASE / MONOOXYGENASE / PHOSPHOLIPID | ||||||
Function / homology | ![]() salicylate 1-monooxygenase / salicylate 1-monooxygenase activity / metabolic process / FAD binding Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Orru, R. / Montersino, S. / Barendregt, A. / Westphal, A.H. / van Duijn, E. / Mattevi, A. / van Berkel, W.J.H. | ||||||
![]() | ![]() Title: Crystal Structure of 3-Hydroxybenzoate 6-Hydroxylase Uncovers Lipid-Assisted Flavoprotein Strategy for Regioselective Aromatic Hydroxylation Authors: Montersino, S. / Orru, R. / Barendregt, A. / Westphal, A.H. / Van Duijn, E. / Mattevi, A. / Van Berkel, W.J.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 | ![]() | 178.1 KB | Display | ![]() |
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PDB format | ![]() | 139.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1 MB | Display | ![]() |
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Full document | ![]() | 1.1 MB | Display | |
Data in XML | ![]() | 20.4 KB | Display | |
Data in CIF | ![]() | 30.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4bjySC ![]() 4bjzC ![]() 4bk1C ![]() 4bk2C S: Starting model for refinement C: citing same article ( |
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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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Unit cell |
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Components on special symmetry positions |
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Components
#1: Protein | Mass: 46932.242 Da / Num. of mol.: 1 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: Q0SFK6, salicylate 1-monooxygenase, EC: 1.14.13.24 | ||||
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#2: Chemical | ChemComp-FAD / | ||||
#3: Chemical | ChemComp-P3A / | ||||
#4: Chemical | #5: Water | ChemComp-HOH / | Sequence details | PRESENCE OF 6XHIS TAG AT C-TERM | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.16 Å3/Da / Density % sol: 42.99 % / Description: NONE |
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Crystal grow | pH: 8.5 Details: 30% PEG 4000, 0.2 M LISO4 AND 0.1 M TRIS/HCL (PH 8.5) |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Feb 26, 2011 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.976 Å / Relative weight: 1 |
Reflection | Resolution: 1.78→45.14 Å / Num. obs: 39090 / % possible obs: 99.5 % / Observed criterion σ(I): 0 / Redundancy: 6.8 % / Rmerge(I) obs: 0.14 / Net I/σ(I): 7.5 |
Reflection shell | Resolution: 1.78→1.82 Å / Redundancy: 6.4 % / Rmerge(I) obs: 0.54 / Mean I/σ(I) obs: 2.3 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 4BJY Resolution: 1.78→85.29 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.934 / SU B: 4.64 / SU ML: 0.078 / Cross valid method: THROUGHOUT / ESU R: 0.112 / ESU R Free: 0.114 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED
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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 mean: 21.366 Å2
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Refinement step | Cycle: LAST / Resolution: 1.78→85.29 Å
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Refine LS restraints |
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