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- PDB-4ply: Crystal structure of ancestral apicomplexan malate dehydrogenase ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4ply | ||||||||||||
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Title | Crystal structure of ancestral apicomplexan malate dehydrogenase with malate. | ||||||||||||
![]() | malate dehydrogenase | ||||||||||||
![]() | OXIDOREDUCTASE / Ancestral Sequence Reconstruction / Dehydrogenase / Apicomplexa / Specificity | ||||||||||||
Function / homology | ![]() lactate metabolic process / L-lactate dehydrogenase activity / pyruvate metabolic process / nucleotide binding Similarity search - Function | ||||||||||||
Biological species | ![]() | ||||||||||||
Method | ![]() ![]() ![]() | ||||||||||||
![]() | Boucher, J.I. / Jacobowitz, J.R. / Beckett, B.C. / Classen, S. / Theobald, D.L. | ||||||||||||
Funding support | ![]()
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![]() | ![]() Title: An atomic-resolution view of neofunctionalization in the evolution of apicomplexan lactate dehydrogenases. Authors: Boucher, J.I. / Jacobowitz, J.R. / Beckett, B.C. / Classen, S. / Theobald, D.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 | ![]() | 489.9 KB | Display | ![]() |
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PDB format | ![]() | 401.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.5 MB | Display | ![]() |
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Full document | ![]() | 2.6 MB | Display | |
Data in XML | ![]() | 92.9 KB | Display | |
Data in CIF | ![]() | 125.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4plcC ![]() 4plfC ![]() 4plgC ![]() 4plhC ![]() 4pltC ![]() 4plvC ![]() 4plwC ![]() 4plzC ![]() 2hjrS C: citing same article ( S: Starting model for refinement |
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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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2 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 36458.961 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() #2: Chemical | ChemComp-NAI / #3: Chemical | ChemComp-PYR / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.49 Å3/Da / Density % sol: 50.66 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 20mg/mL protein with 2mM NADH/L-malate; well solution: 20% (w/v) PEG-1500, 0.1M HEPES, pH7.5 |
-Data collection
Diffraction | Mean temperature: 90 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Sep 12, 2012 |
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 twin | Operator: -h,-k,l / Fraction: 0.5 |
Reflection | Resolution: 1.9→50 Å / Num. obs: 198358 / % possible obs: 93.2 % / Redundancy: 3.8 % / Rmerge(I) obs: 0.122 / Net I/σ(I): 9.2 |
Reflection shell | Resolution: 1.9→2.01 Å / Redundancy: 3.5 % / Rmerge(I) obs: 2.23 / Mean I/σ(I) obs: 0.56 / % possible all: 71.5 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 2HJR Resolution: 1.9→45.435 Å / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 28.69 / Stereochemistry target values: TWIN_LSQ_F
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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: 73 Å2 / Biso mean: 39.9309 Å2 / Biso min: 17.8 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.9→45.435 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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