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- PDB-113d: THE STRUCTURE OF GUANOSINE-THYMIDINE MISMATCHES IN B-DNA AT 2.5 A... -

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Entry
Database: PDB / ID: 113d
TitleTHE STRUCTURE OF GUANOSINE-THYMIDINE MISMATCHES IN B-DNA AT 2.5 ANGSTROMS RESOLUTION
ComponentsDNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*TP*GP*CP*G)-3')
KeywordsDNA / B-DNA / DOUBLE HELIX / MISMATCHED
Function / homologyDNA / DNA (> 10)
Function and homology information
MethodX-RAY DIFFRACTION / Resolution: 2.5 Å
AuthorsHunter, W.N. / Brown, T. / Kneale, G. / Anand, N.N. / Rabinovich, D. / Kennard, O.
CitationJournal: J.Biol.Chem. / Year: 1987
Title: The structure of guanosine-thymidine mismatches in B-DNA at 2.5-A resolution.
Authors: Hunter, W.N. / Brown, T. / Kneale, G. / Anand, N.N. / Rabinovich, D. / Kennard, O.
History
DepositionJan 4, 1993Deposition site: BNL / Processing site: NDB
Revision 1.0Jul 15, 1993Provider: repository / Type: Initial release
Revision 1.1May 22, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Feb 7, 2024Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*TP*GP*CP*G)-3')
B: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*TP*GP*CP*G)-3')


Theoretical massNumber of molelcules
Total (without water)7,3572
Polymers7,3572
Non-polymers00
Water1,29772
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)25.530, 41.220, 65.630
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: DNA chain DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*TP*GP*CP*G)-3')


Mass: 3678.403 Da / Num. of mol.: 2 / Source method: obtained synthetically
#2: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 72 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.35 Å3/Da / Density % sol: 47.59 %
Crystal growTemperature: 281 K / Method: vapor diffusion, sitting drop / pH: 7.4
Details: pH 7.40, VAPOR DIFFUSION, SITTING DROP, temperature 281.00K
Components of the solutions
IDNameCrystal-IDSol-ID
1WATER11
2MPD11
3NA CACODYLATE11
4MG ACETATE11
5SPERMINE11
6WATER12
7MPD12

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Data collection

DiffractionMean temperature: 279 K
DetectorType: SYNTEX P21 / Detector: DIFFRACTOMETER
RadiationScattering type: x-ray
Radiation wavelengthRelative weight: 1
ReflectionResolution: 2.5→8 Å / Num. obs: 2497 / Observed criterion σ(I): 0
Reflection
*PLUS
Highest resolution: 2.5 Å / Lowest resolution: 8 Å / % possible obs: 60 %

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Processing

SoftwareName: NUCLSQ / Classification: refinement
RefinementResolution: 2.5→8 Å / σ(I): 1 /
RfactorNum. reflection
obs0.18 2004
Refine Biso
ClassRefine-IDDetailsTreatment
ALL ATOMSX-RAY DIFFRACTIONTRisotropic
ALL WATERSX-RAY DIFFRACTIONTRisotropic
Refinement stepCycle: LAST / Resolution: 2.5→8 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms0 488 0 72 560
Refinement
*PLUS
Highest resolution: 2.5 Å / Lowest resolution: 8 Å / Num. reflection obs: 2004 / Rfactor obs: 0.18 / σ(I): 1
Solvent computation
*PLUS
Displacement parameters
*PLUS

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