+Open data
-Basic information
Entry | Database: PDB / ID: 8cu0 | ||||||
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Title | 12-mer DNA structure of ExBIM bound to RNaseH -modified DDD | ||||||
Components |
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Keywords | DNA / alkylation / base stacking / DNA damage / H-bonding / ExBIM | ||||||
Function / homology | Function and homology information ribonuclease H / RNA-DNA hybrid ribonuclease activity / nucleic acid binding / metal ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | Halalkalibacterium halodurans (bacteria) synthetic construct (others) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.74 Å | ||||||
Authors | Pallan, P.S. / Egli, M. | ||||||
Funding support | United States, 1items
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Citation | Journal: Chem.Res.Toxicol. / Year: 2022 Title: Conformation and Pairing Properties of an O 6 -Methyl-2'-deoxyguanosine-Directed Benzimidazole Nucleoside Analog in Duplex DNA. Authors: Kellum Jr., A.H. / Pallan, P.S. / Nilforoushan, A. / Sturla, S.J. / Stone, M.P. / Egli, M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 8cu0.cif.gz | 118.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb8cu0.ent.gz | 85.6 KB | Display | PDB format |
PDBx/mmJSON format | 8cu0.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/cu/8cu0 ftp://data.pdbj.org/pub/pdb/validation_reports/cu/8cu0 | HTTPS FTP |
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-Related structure data
Related structure data | 8ctyC 8ctzC 3ey1S S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data | Similarity search - Function & homologyF&H Search |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
-Protein / DNA chain , 2 types, 5 molecules ABCDE
#1: Protein | Mass: 16329.478 Da / Num. of mol.: 3 / Mutation: D132N Source method: isolated from a genetically manipulated source Source: (gene. exp.) Halalkalibacterium halodurans (bacteria) Gene: rnhA / Production host: Escherichia coli (E. coli) / References: UniProt: Q9KEI9, ribonuclease H #2: DNA chain | Mass: 3721.473 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) |
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-Non-polymers , 4 types, 240 molecules
#3: Chemical | ChemComp-EDO / #4: Chemical | #5: Chemical | ChemComp-NA / #6: Water | ChemComp-HOH / | |
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-Details
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: 2.15 Å3/Da / Density % sol: 42.7 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 0.2 M sodium acetate trihydrate, 0.1 M sodium cacodylate trihydrate, 30% PEG 8000 (W/V) |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97856 Å |
Detector | Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Jul 11, 2018 |
Radiation | Monochromator: C(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97856 Å / Relative weight: 1 |
Reflection | Resolution: 1.74→28.6 Å / Num. obs: 47425 / % possible obs: 99.3 % / Observed criterion σ(I): 2 / Redundancy: 7.8 % / Biso Wilson estimate: 28.72 Å2 / Rmerge(I) obs: 0.106 / Rpim(I) all: 0.04 / Net I/σ(I): 22.11 |
Reflection shell | Resolution: 1.74→1.81 Å / Rmerge(I) obs: 1.585 / Mean I/σ(I) obs: 0.63 / Num. unique obs: 4470 / CC1/2: 0.327 / Rpim(I) all: 0.716 / Rrim(I) all: 1.749 / % possible all: 93.9 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3EY1 (Protein alone) Resolution: 1.74→28.49 Å / SU ML: 0.25 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 26.89 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 70.96 Å2 / Biso mean: 32.6016 Å2 / Biso min: 17 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.74→28.49 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 20
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