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- PDB-6t5g: Structure of Human Aldose Reductase Mutant L300A with a Citrate M... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6t5g | ||||||
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Title | Structure of Human Aldose Reductase Mutant L300A with a Citrate Molecule Bound in the Anion Binding Pocket | ||||||
![]() | Aldo-keto reductase family 1 member B1 | ||||||
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Function / homology | ![]() glyceraldehyde oxidoreductase activity / Fructose biosynthesis / fructose biosynthetic process / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Hubert, L.-S. / Ley, M. / Heine, A. / Klebe, G. | ||||||
![]() | ![]() Title: Structure of Human Aldose Reductase Mutant L300A with a Citrate Molecule Bound in the Anion Binding Pocket Authors: Hubert, L.-S. / Ley, M. / Heine, A. / Klebe, G. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 249.7 KB | Display | ![]() |
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PDB format | ![]() | 170.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4prrS 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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Unit cell |
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Components
#1: Protein | Mass: 35856.262 Da / Num. of mol.: 1 / Mutation: L300A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: P15121, ![]() ![]() ![]() | ||||||
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#2: Chemical | ![]() #3: Chemical | ChemComp-NAP / | ![]() #4: Water | ChemComp-HOH / | ![]() Has ligand of interest | N | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.14 Å3/Da / Density % sol: 42.48 % |
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Crystal grow![]() | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 5 Details: 50 mM Di-Ammoniumhydrogen citrate pH 5.0: 15 mg/mL hAR, 5.2 mg/mL DTT, 0.7 mg/mL NADP+, 5% /w/v) PEG 6000 Reservoir: 120 mM Di-Ammoniumhydrogen citrate pH 5.0, 20% (w/v) PEG 6006 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Feb 16, 2017 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.277→44.9 Å / Num. obs: 69706 / % possible obs: 89.6 % / Redundancy: 2 % / Biso Wilson estimate: 10.5 Å2 / CC1/2: 0.986 / Rsym value: 0.082 / Net I/σ(I): 6.11 |
Reflection shell | Resolution: 1.28→1.35 Å / Redundancy: 2 % / Mean I/σ(I) obs: 2.42 / Num. unique obs: 10022 / CC1/2: 0.793 / Rsym value: 0.288 / % possible all: 79.9 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 4PRR Resolution: 1.28→44.9 Å / SU ML: 0.1197 / Cross valid method: FREE R-VALUE / σ(F): 2.03 / Phase error: 16.1877 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: 15.53 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.28→44.9 Å
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Refine LS restraints |
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LS refinement shell |
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