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- PDB-6n96: Methylmalonyl-CoA decarboxylase in complex with 2-sulfonate-propi... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6n96 | ||||||
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Title | Methylmalonyl-CoA decarboxylase in complex with 2-sulfonate-propionyl-oxa(dethia)-CoA | ||||||
![]() | Methylmalonyl-CoA decarboxylase | ||||||
![]() | LYASE / crotonase / beta-keto / isostere | ||||||
Function / homology | ![]() methyl/ethyl malonyl-CoA decarboxylase activity / Lyases; Carbon-carbon lyases; Carboxy-lyases / carboxy-lyase activity / fatty acid beta-oxidation / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Stunkard, L.M. / Dixon, A.D. / Huth, T.J. / Lohman, J.R. | ||||||
![]() | ![]() Title: Sulfonate/Nitro Bearing Methylmalonyl-Thioester Isosteres Applied to Methylmalonyl-CoA Decarboxylase Structure-Function Studies. Authors: Stunkard, L.M. / Dixon, A.D. / Huth, T.J. / Lohman, J.R. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 381.2 KB | Display | ![]() |
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PDB format | ![]() | 310.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 4 MB | Display | ![]() |
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Full document | ![]() | 4 MB | Display | |
Data in XML | ![]() | 82.3 KB | Display | |
Data in CIF | ![]() | 119.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6n92C ![]() 6n93C ![]() 6n94C ![]() 6n95C ![]() 6n97C ![]() 1ef8S 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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Unit cell |
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Components
#1: Protein | Mass: 29190.557 Da / Num. of mol.: 6 / Mutation: S2A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Strain: K12 / Gene: scpB, mmcD, ygfG, b2919, JW2886 / Plasmid: pRSF / Production host: ![]() ![]() References: UniProt: P52045, Lyases; Carbon-carbon lyases; Carboxy-lyases #2: Chemical | ChemComp-LCV / ( #3: Chemical | ChemComp-SO5 / ( #4: Chemical | ChemComp-IMD / | #5: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.76 Å3/Da / Density % sol: 55.43 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 100 mM sodium chloride, 100 mM imidazole, 0.4 M Monosodium phosphate/1.6 M Dipotassium phosphate, 2% PEG 400 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Apr 19, 2017 |
Radiation | Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97849 Å / Relative weight: 1 |
Reflection | Resolution: 1.7→30 Å / Num. obs: 191624 / % possible obs: 90.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 6.1 % / Rmerge(I) obs: 0.099 / Rpim(I) all: 0.042 / Rrim(I) all: 0.108 / Rsym value: 0.105 / Χ2: 0.956 / Net I/av σ(I): 14.976 / Net I/σ(I): 9.7 |
Reflection shell | Resolution: 1.7→1.76 Å / Redundancy: 5.7 % / Rmerge(I) obs: 0.84 / Mean I/σ(I) obs: 2.116 / Num. unique obs: 18950 / Rsym value: 0.84 / % possible all: 90.7 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1EF8 Resolution: 1.7→29.96 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.951 / Matrix type: sparse / WRfactor Rfree: 0.1845 / WRfactor Rwork: 0.1514 / FOM work R set: 0.8842 / SU B: 1.938 / SU ML: 0.062 / SU R Cruickshank DPI: 0.0987 / SU Rfree: 0.0974 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.099 / ESU R Free: 0.097 / 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: 91.76 Å2 / Biso mean: 15.736 Å2 / Biso min: 0.5 Å2
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Refinement step | Cycle: final / Resolution: 1.7→29.96 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20
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