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- PDB-3s21: Crystal structure of cerulenin bound Xanthomonas campestri OleA (... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3s21 | ||||||
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Title | Crystal structure of cerulenin bound Xanthomonas campestri OleA (co-crystal) | ||||||
![]() | 3-oxoacyl-[ACP] synthase III | ||||||
![]() | TRANSFERASE / Non-decarboxylative Claisen Condensation Reaction | ||||||
Function / homology | ![]() acyl-CoA:acyl-CoA alkyltransferase / secondary metabolite biosynthetic process / 3-oxoacyl-[acyl-carrier-protein] synthase activity / fatty acid biosynthetic process / metal ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Goblirsch, B.R. / Wilmot, C.M. | ||||||
![]() | ![]() Title: Crystal Structures of Xanthomonas campestris OleA Reveal Features That Promote Head-to-Head Condensation of Two Long-Chain Fatty Acids. Authors: Goblirsch, B.R. / Frias, J.A. / Wackett, L.P. / Wilmot, C.M. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 150.6 KB | Display | ![]() |
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PDB format | ![]() | 116.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 452.7 KB | Display | ![]() |
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Full document | ![]() | 455.7 KB | Display | |
Data in XML | ![]() | 17.1 KB | Display | |
Data in CIF | ![]() | 24.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3rowSC ![]() 3s1zC ![]() 3s20C ![]() 3s23C 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
#1: Protein | Mass: 37419.961 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Gene: fabH, XCC0212 / Production host: ![]() ![]() | ||
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#2: Chemical | ChemComp-MN / | ||
#3: Chemical | ChemComp-CER / ( | ||
#4: Chemical | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.21 Å3/Da / Density % sol: 44.23 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 16% PEG 4000, 80 mM manganese chloride, 100 mM MES pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Nov 5, 2010 |
Radiation | Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.03 Å / Relative weight: 1 |
Reflection | Resolution: 1.7→50 Å / Num. all: 36644 / Num. obs: 36296 / % possible obs: 99 % / Observed criterion σ(F): -3 / Observed criterion σ(I): 0 / Redundancy: 7.4 % / Rmerge(I) obs: 0.044 / Net I/σ(I): 44.5 |
Reflection shell | Resolution: 1.7→1.73 Å / Redundancy: 7.4 % / Rmerge(I) obs: 0.445 / Mean I/σ(I) obs: 5 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 3ROW Resolution: 1.7001→27.635 Å / SU ML: 0.18 / σ(F): 1.35 / Phase error: 19.95 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.49 Å / VDW probe radii: 0.8 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 72.003 Å2 / ksol: 0.402 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters |
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Refinement step | Cycle: LAST / Resolution: 1.7001→27.635 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Origin x: 48.2951 Å / Origin y: 0.9646 Å / Origin z: -3.5817 Å
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Refinement TLS group | Selection details: chain 'A' |