+Open data
-Basic information
Entry | Database: PDB / ID: 2bgs | ||||||
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Title | HOLO ALDOSE REDUCTASE FROM BARLEY | ||||||
Components | ALDOSE REDUCTASE | ||||||
Keywords | OXIDOREDUCTASE / ALDOSE REDUCTASE / HOLOENZYME / ALDO/KETO REDUCTASE | ||||||
Function / homology | Function and homology information | ||||||
Biological species | HORDEUM VULGARE (barley) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.64 Å | ||||||
Authors | Olsen, J.G. / Pedersen, L. / Christensen, C.L. / Olsen, O. / Henriksen, A. | ||||||
Citation | Journal: Proteins: Struct., Funct., Bioinf. / Year: 2008 Title: Barley Aldose Reductase: Structure, Cofactor Binding, and Substrate Recognition in the Aldo/Keto Reductase 4C Family. Authors: Olsen, J.G. / Pedersen, L. / Christensen, C.L. / Olsen, O. / Henriksen, A. #1: Journal: Embo J. / Year: 1991 Title: An Aba and Ga Modulated Gene Expressed in the Barley Embryo Encodes an Aldose Reductase Related Protein Authors: Bartels, D. / Engelhardt, K. / Roncarati, R. / Schneider, K. / Rotter, M. / Salamini, F. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2bgs.cif.gz | 86.1 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2bgs.ent.gz | 62.8 KB | Display | PDB format |
PDBx/mmJSON format | 2bgs.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/bg/2bgs ftp://data.pdbj.org/pub/pdb/validation_reports/bg/2bgs | HTTPS FTP |
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-Related structure data
Related structure data | 2bgqC 2vdgC 1adsS C: citing same article (ref.) S: Starting model for refinement |
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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: 38847.176 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) HORDEUM VULGARE (barley) / Strain: AURA / Plasmid: PET19B / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q42837, UniProt: P23901*PLUS, aldose reductase | ||
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#2: Chemical | ChemComp-NDP / | ||
#3: Chemical | ChemComp-BCT / | ||
#4: Chemical | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.2 Å3/Da / Density % sol: 44 % / Description: NONE |
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Crystal grow | pH: 7 / Details: 3.2 M (NH4)2SO4, O.1 M HEPES PH 7.0, 0.7% BUTANOL |
-Data collection
Diffraction | Mean temperature: 120 K |
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Diffraction source | Source: SYNCHROTRON / Site: MAX II / Beamline: I711 / Wavelength: 1.095 |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Oct 2, 2004 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.095 Å / Relative weight: 1 |
Reflection | Resolution: 1.63→27.1 Å / Num. obs: 32393 / % possible obs: 94.9 % / Observed criterion σ(I): 0 / Redundancy: 2.6 % / Biso Wilson estimate: 16.6 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 6.6 |
Reflection shell | Resolution: 1.63→1.72 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.35 / Mean I/σ(I) obs: 1.7 / % possible all: 82 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1ADS Resolution: 1.64→25.28 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 1361071.19 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: MLF Details: NOT SIGNIFICANT ELECTRON DENSITY FOR RESIDUES 1-12, WHICH ARE OMITTED FROM THE COORDINATE LIST
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 44.2078 Å2 / ksol: 0.422478 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 17 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 1.64→25.28 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.64→1.75 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 6
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Xplor file |
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