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Yorodumi- PDB-6vdh: Crystal structure of ancestral apicomplexan lactate dehydrogenase... -
+Open data
-Basic information
Entry | Database: PDB / ID: 6vdh | ||||||
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Title | Crystal structure of ancestral apicomplexan lactate dehydrogenase in alternate dimer configuration with sulfate. | ||||||
Components | lactate dehydrogenase | ||||||
Keywords | OXIDOREDUCTASE / Nucleotide Binding / Rossman Fold / Ancestral Reconstruction | ||||||
Function / homology | L-2-Hydroxyisocaproate Dehydrogenase; Chain A, domain 2 / Lactate dehydrogenase/glycoside hydrolase, family 4, C-terminal / NAD(P)-binding Rossmann-like Domain / Alpha-Beta Complex / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta Function and homology information | ||||||
Biological species | Apicomplexa sp. (eukaryote) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.85 Å | ||||||
Authors | Theobald, D.L. / Wirth, J.D. / Classen, S. / Perlmutter, N. | ||||||
Funding support | United States, 1items
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Citation | Journal: To Be Published Title: Mechanism of Bifunctionality in an Ancestral Apicomplexan Malate/Lactate Dehydrogenase Authors: Theobald, D.L. / Wirth, J.D. / Classen, S. / Perlmutter, N. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6vdh.cif.gz | 272.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6vdh.ent.gz | 179.2 KB | Display | PDB format |
PDBx/mmJSON format | 6vdh.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/vd/6vdh ftp://data.pdbj.org/pub/pdb/validation_reports/vd/6vdh | HTTPS FTP |
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-Related structure data
Related structure data | 6vdiC 6vdjC 4plgS 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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-Components
#1: Protein | Mass: 35905.477 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Details: Ancestral apicomplexan lactate dehydrogenase in alternate dimer conformation with sulfate bound Source: (gene. exp.) Apicomplexa sp. (eukaryote) / Plasmid: pET24a(+) / Production host: Escherichia coli BL21 (bacteria) #2: Chemical | #3: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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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: 2.78 Å3/Da / Density % sol: 55.8 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop Details: 20mg/mL protein, 2mM NADH4; well solution: 5% v/v 2-Propanol, 2.5M Ammonium Sulfate |
-Data collection
Diffraction | Mean temperature: 90 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: ALS / Beamline: 12.3.1 / Wavelength: 1.115866 Å |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 16, 2019 |
Radiation | Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.115866 Å / Relative weight: 1 |
Reflection | Resolution: 1.68→45.53 Å / Num. obs: 86980 / % possible obs: 88.9 % / Redundancy: 5.92 % / Biso Wilson estimate: 30.34 Å2 / CC1/2: 0.998 / Rrim(I) all: 0.102 / Χ2: 0.86 / Net I/σ(I): 3.66 |
Reflection shell | Resolution: 1.68→1.79 Å / Redundancy: 3.18 % / Mean I/σ(I) obs: 0.18 / Num. unique obs: 18335 / CC1/2: 0.071 / Rrim(I) all: 5.295 / % possible all: 62.6 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4PLG Resolution: 1.85→45.53 Å / SU ML: 0.3457 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 32.0699 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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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 mean: 40.49 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.85→45.53 Å
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Refine LS restraints |
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LS refinement shell |
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