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Open data
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Basic information
Entry | Database: PDB / ID: 3hcl | ||||||||||||||||||
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Title | Helical superstructures in a DNA oligonucleotide crystal | ||||||||||||||||||
![]() | DNA (5'-D(*![]() DNA / oligonucleotide / superhelices / supramolecular chemistry | Function / homology | DNA | ![]() Method | ![]() ![]() ![]() ![]() De Luchi, D. / Martinez de Ilarduya, I. / Subirana, J.A. / Uson, I. / Campos, J.L. | ![]() ![]() Title: A geometric approach to the crystallographic solution of nonconventional DNA structures: helical superstructures of d(CGATAT) Authors: Martinez de Ilarduya, I. / De Luchi, D. / Subirana, J.A. / Campos, J.L. / Uson, I. History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 11.6 KB | Display | ![]() |
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PDB format | ![]() | 7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 368.7 KB | Display | ![]() |
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Full document | ![]() | 369.7 KB | Display | |
Data in XML | ![]() | 2.2 KB | Display | |
Data in CIF | ![]() | 2.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 231dS 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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Unit cell |
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Details | The ATAT part of the structure forms a B-DNA structure by the symmetry operation: x-y,-y+1,-z. The CG part of the sequence forms a Z-DNA step by the symmetry operation: x,x-y,-z+1/3. The cgatat sequence pairs itself with various symmetry equivalents leading to a complex interconnected superstructure. |
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Components
#1: DNA chain | Mass: 1808.229 Da / Num. of mol.: 1 / Source method: obtained synthetically |
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#2: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.33 Å3/Da / Density % sol: 63.08 % |
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-Data collection
Diffraction source | Source: ![]() ![]() ![]() |
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Detector | Type: ADSC QUANTUM 210 / Detector: CCD / Date: Dec 8, 2007 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9783 Å / Relative weight: 1 |
Reflection | Resolution: 2.59→35 Å / Num. all: 924 / Num. obs: 924 / % possible obs: 98.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 0.99 % / Biso Wilson estimate: 80 Å2 / Rmerge(I) obs: 0.046 / Rsym value: 0.017 / Net I/σ(I): 43.8 |
Reflection shell | Resolution: 2.59→2.63 Å / Redundancy: 1 % / Mean I/σ(I) obs: 12.5 / Num. unique all: 56 / Rsym value: 0.071 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 231D Resolution: 2.59→33.19 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.942 / SU B: 11.662 / SU ML: 0.222 / Cross valid method: THROUGHOUT / ESU R: 0.354 / ESU R Free: 0.272 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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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 mean: 40.871 Å2
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Refinement step | Cycle: LAST / Resolution: 2.59→33.19 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.586→2.653 Å / Total num. of bins used: 20
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