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- PDB-8aqq: SeMet-derived crystal structure of the N-terminal beta-hairpin do... -
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Open data
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Basic information
Entry | Database: PDB / ID: 8aqq | ||||||
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Title | SeMet-derived crystal structure of the N-terminal beta-hairpin docking (bHD) domain of the AerJ halogenase, from the aeruginosin biosynthetic assembly line | ||||||
![]() | AerJ | ||||||
![]() | PROTEIN BINDING / beta-hairpin docking domain / nonribosomal peptide synthetase / polyketide synthase / halogenase | ||||||
Function / homology | TubC, N-terminal docking domain superfamily / TubC, N-terminal docking domain / TubC N-terminal docking domain / FAD-binding domain / FAD binding domain / FAD binding / FAD/NAD(P)-binding domain superfamily / AerJ![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Fage, C.D. / Lewandowski, J.R. / Challis, G.L. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Tandem halogenation and condensation in aeruginosin biosynthesis is directed by docking domain-mediated carrier protein recruitment Authors: Beech, M.J. / Fage, C.D. / Smith, H.G. / Kosol, S. / Gallo, A. / Bahia, D. / Jenner, M. / Lewandowski, J.R. / Challis, G.L. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 94.7 KB | Display | ![]() |
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PDB format | ![]() | 74.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 8aqrC 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: 6873.462 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Details: Residues 1-56 of the AerJ halogenase, with an N-terminal Gly-Ser thrombin cleavage scar Source: (gene. exp.) ![]() Gene: aerJ, BFG60_0936 / Plasmid: pET-24a(+) / Production host: ![]() ![]() #2: Chemical | ChemComp-CL / | #3: 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: 2.09 Å3/Da / Density % sol: 41.28 % / Description: Rectangular prism |
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Crystal grow | Temperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 9 Details: 0.1 M BICINE (pH 9.0), 2.4 M ammonium sulfate, final pH 9.0 |
-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: Jul 22, 2019 | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.97622 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 1.68→61.05 Å / Num. obs: 39007 / % possible obs: 100 % / Redundancy: 13.8 % / CC1/2: 0.998 / Rmerge(I) obs: 0.203 / Rpim(I) all: 0.056 / Rrim(I) all: 0.211 / Net I/σ(I): 11.7 / Num. measured all: 539586 / Scaling rejects: 6 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Phasing
Phasing | Method: ![]() |
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Processing
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Refinement | Method to determine structure: ![]()
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 88.91 Å2 / Biso mean: 26.9671 Å2 / Biso min: 10.6 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.68→48.35 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14
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