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Yorodumi- PDB-4fxm: Crystal structure of the complex of a human telomeric repeat G-qu... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4fxm | ||||||||||||||||||||
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Title | Crystal structure of the complex of a human telomeric repeat G-quadruplex and N-methyl mesoporphyrin IX (P21212) | ||||||||||||||||||||
Components | DNA (5'-D(*Keywords | DNA / Parallel quadruplex / N-methyl mesoporphyrin IX | Function / homology | : / N-METHYLMESOPORPHYRIN / DNA / DNA (> 10) | Function and homology information Biological species | Homo sapiens (human) | Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.651 Å | Authors | Nicoludis, J.M. / Miller, S.T. / Jeffrey, P. / Lawton, T.J. / Rosenzweig, A.C. / Yatsunyk, L.A. | Citation | Journal: J.Am.Chem.Soc. / Year: 2012 | Title: Optimized End-Stacking Provides Specificity of N-Methyl Mesoporphyrin IX for Human Telomeric G-Quadruplex DNA. Authors: Nicoludis, J.M. / Miller, S.T. / Jeffrey, P.D. / Barrett, S.P. / Rablen, P.R. / Lawton, T.J. / Yatsunyk, L.A. History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4fxm.cif.gz | 26.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4fxm.ent.gz | 17.3 KB | Display | PDB format |
PDBx/mmJSON format | 4fxm.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/fx/4fxm ftp://data.pdbj.org/pub/pdb/validation_reports/fx/4fxm | HTTPS FTP |
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-Related structure data
Related structure data | 4g0fC 3t5eS 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 on special symmetry positions |
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-Components
#1: DNA chain | Mass: 6983.497 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: This sequence occurs naturally in humans. / Source: (synth.) Homo sapiens (human) | ||||
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#2: Chemical | #3: Chemical | ChemComp-MMP / | #4: 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: 3.23 Å3/Da / Density % sol: 61.95 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.2 Details: 15% PEG 400, 0.4M ammonium sulfate, 0.05M lithium cacodylate, 0.05M potassium chloride, 0.01M calcium chloride, , pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: NSLS / Beamline: X29A / Wavelength: 1.075 Å |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Apr 24, 2012 Details: Cryogenically cooled double crystal monochrometer with horizontal focusing sagittal bend second mono crystal with 4:1 magnification ratio and vertically focusing mirror. |
Radiation | Monochromator: double crystal monochrometer / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.075 Å / Relative weight: 1 |
Reflection | Resolution: 1.65→42.38 Å / Num. all: 11379 / Num. obs: 11364 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.3 % / Net I/σ(I): 2.8 |
Reflection shell | Resolution: 1.65→1.74 Å / Redundancy: 6.3 % / Rmerge(I) obs: 0.462 / Mean I/σ(I) obs: 2.8 / Num. unique all: 1638 / % possible all: 99.9 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 3T5E Resolution: 1.651→42.38 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.947 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 1.871 / SU ML: 0.064 / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.096 / ESU R Free: 0.101 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||
Displacement parameters | Biso max: 116.65 Å2 / Biso mean: 34.1048 Å2 / Biso min: 15.39 Å2
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Refinement step | Cycle: LAST / Resolution: 1.651→42.38 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.651→1.694 Å / Total num. of bins used: 20
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