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Yorodumi- PDB-6bon: Crystal structure of 2-methylcitrate synthase from Aspergillus fu... -
+Open data
-Basic information
Entry | Database: PDB / ID: 6bon | ||||||
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Title | Crystal structure of 2-methylcitrate synthase from Aspergillus fumigatus with oxaloacetate and coenzyme-A. | ||||||
Components | 2-methylcitrate synthase, mitochondrial | ||||||
Keywords | TRANSFERASE / mcsA / 2-methylcitrate synthase / citrate synthase | ||||||
Function / homology | Function and homology information 2-methylcitrate synthase / 2-methylcitrate synthase activity / propionate catabolic process, 2-methylcitrate cycle / citrate synthase (unknown stereospecificity) / citrate (Si)-synthase activity / tricarboxylic acid cycle / mitochondrial matrix Similarity search - Function | ||||||
Biological species | Neosartorya fumigata (mold) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.35 Å | ||||||
Authors | Schlachter, C. / Chruszcz, M. | ||||||
Citation | Journal: Biol.Chem. / Year: 2019 Title: Comparative studies of Aspergillus fumigatus 2-methylcitrate synthase and human citrate synthase. Authors: Schlachter, C.R. / Klapper, V. / Radford, T. / Chruszcz, M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6bon.cif.gz | 340.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6bon.ent.gz | 277.3 KB | Display | PDB format |
PDBx/mmJSON format | 6bon.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/bo/6bon ftp://data.pdbj.org/pub/pdb/validation_reports/bo/6bon | HTTPS FTP |
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-Related structure data
Related structure data | 5uqoSC 5uqqC 5uqrC 5uqsC 5uquC 5uzpC 5uzqC 5uzrC 6bolC 6bomC 6booC 6bopC S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Component-ID: 0 / Ens-ID: 1 / Beg auth comp-ID: ALA / Beg label comp-ID: ALA / End auth comp-ID: LYS / End label comp-ID: LYS / Refine code: 0 / Auth seq-ID: 31 - 464 / Label seq-ID: 7 - 440
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-Components
#1: Protein | Mass: 48557.426 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Neosartorya fumigata (strain CEA10 / CBS 144.89 / FGSC A1163) (mold) Strain: CEA10 / CBS 144.89 / FGSC A1163 / Gene: mcsA, AFUB_094700 / Production host: Escherichia coli (E. coli) References: UniProt: B0YD89, 2-methylcitrate synthase, citrate synthase (unknown stereospecificity) #2: Chemical | #3: Chemical | ChemComp-COA / | #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.06 Å3/Da / Density % sol: 40.41 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.1 M Bis-Tris pH 6.5, 28% PEGMME2000 1.0 mM oxaloacetate 1.0 mM coenzyme-A 1.0 mM Guanosine monophosphate |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å |
Detector | Type: RAYONIX MX300-HS / Detector: CCD / Date: Oct 16, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.35→50 Å / Num. obs: 32572 / % possible obs: 96.1 % / Observed criterion σ(I): -3 / Redundancy: 4.7 % / Rmerge(I) obs: 0.077 / Rpim(I) all: 0.052 / Rrim(I) all: 0.119 / Rsym value: 0.077 / Net I/σ(I): 14.5 |
Reflection shell | Resolution: 2.35→2.39 Å / Redundancy: 4.7 % / Rmerge(I) obs: 0.524 / Mean I/σ(I) obs: 2.35 / Num. unique obs: 1649 / Rpim(I) all: 0.308 / Rrim(I) all: 0.678 / Rsym value: 0.524 / % possible all: 99.1 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 5UQO Resolution: 2.35→50 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.91 / Cross valid method: THROUGHOUT / ESU R: 0.748 / ESU R Free: 0.295 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 37.116 Å2
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Refinement step | Cycle: 1 / Resolution: 2.35→50 Å
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Refine LS restraints |
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