4III

Lambda-[Ru(TAP)2(11-Cl-dppz)] with a DNA decamer at atomic resolution

  • Classification: DNA
  • Mutation(s): No 

  • Deposited: 2012-12-20 Released: 2013-07-17 
  • Deposition Author(s): Hall, J.P., Cardin, C.J.

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.02 Å
  • R-Value Free: 0.114 
  • R-Value Work: 0.101 
  • R-Value Observed: 0.101 

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Ligand Structure Quality Assessment 


This is version 1.1 of the entry. See complete history


Literature

Preferred orientation in an angled intercalation site of a chloro-substituted Lambda-[Ru(TAP)2(dppz)]2+ complex bound to d(TCGGCGCCGA)2.

Hall, J.P.Beer, H.Buchner, K.Cardin, D.J.Cardin, C.J.

(2013) Philos Trans A Math Phys Eng Sci 371: 20120525-20120525

  • DOI: https://doi.org/10.1098/rsta.2012.0525
  • Primary Citation of Related Structures:  
    4III

  • PubMed Abstract: 

    The crystal structure of the ruthenium DNA 'light-switch' complex Λ-[Ru(TAP)2(11-Cl-dppz)](2+) (TAP=tetraazaphenanthrene, dppz=dipyrido[3,2-a':2',3'-c]phenazine) bound to the oligonucleotide duplex d(TCGGCGCCGA)2 is reported. The synthesis of the racemic ruthenium complex is described for the first time, and the racemate was used in this study. The crystal structure, at atomic resolution (1.0 Å), shows one ligand as a wedge in the minor groove, resulting in the 51(°) kinking of the double helix, as with the parent Λ-[Ru(TAP)2(dppz)](2+). Each complex binds to one duplex by intercalation of the dppz ligand and also by semi-intercalation of one of the orthogonal TAP ligands into a second symmetrically equivalent duplex. The 11-chloro substituent binds with the major component (66%) oriented with the 11-chloro substituent on the purine side of the terminal step of the duplex.


  • Organizational Affiliation

    Department of Chemistry, University of Reading, Whiteknights, Reading RG6 6AD, UK.


Macromolecules

Find similar nucleic acids by:  Sequence   |   3D Structure  

Entity ID: 1
MoleculeChains LengthOrganismImage
5'-D(*TP*CP*GP*GP*CP*GP*CP*CP*GP*A)-3'10N/A
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
RCZ
Query on RCZ

Download Ideal Coordinates CCD File 
C [auth A]Ru(TAP)2(Cl-dppz) complex
C38 H21 Cl N12 Ru
CYFOMPOAWAYEMX-UHFFFAOYSA-N
BA
Query on BA

Download Ideal Coordinates CCD File 
B [auth A]BARIUM ION
Ba
XDFCIPNJCBUZJN-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.02 Å
  • R-Value Free: 0.114 
  • R-Value Work: 0.101 
  • R-Value Observed: 0.101 
  • Space Group: P 43 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 42.34α = 90
b = 42.34β = 90
c = 39.63γ = 90
Software Package:
Software NamePurpose
GDAdata collection
PHASERphasing
REFMACrefinement
XDSdata reduction
SCALAdata scaling

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2013-07-17
    Type: Initial release
  • Version 1.1: 2023-11-08
    Changes: Data collection, Database references, Derived calculations, Refinement description