Barium in PDB 5nbe: [Ru(Tap)2(Dppz-11-Cn)]2+ Bound to D(Tcggcgccga)2

The structure of [Ru(Tap)2(Dppz-11-Cn)]2+ Bound to D(Tcggcgccga)2, PDB code: 5nbe was solved by K.T.Mcquaid, J.P.Hall, C.J.Cardin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.89 / 1.51
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	47.880, 47.880, 29.140, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 19

The structure of [Ru(Tap)2(Dppz-11-Cn)]2+ Bound to D(Tcggcgccga)2 also contains other interesting chemical elements:

Ruthenium

(Ru)

2 atoms

The binding sites of Barium atom in the [Ru(Tap)2(Dppz-11-Cn)]2+ Bound to D(Tcggcgccga)2 (pdb code 5nbe). This binding sites where shown within 5.0 Angstroms radius around Barium atom.
In total only one binding site of Barium was determined in the [Ru(Tap)2(Dppz-11-Cn)]2+ Bound to D(Tcggcgccga)2, PDB code: 5nbe:

Barium binding site 1 out of 1 in the [Ru(Tap)2(Dppz-11-Cn)]2+ Bound to D(Tcggcgccga)2


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 1 of [Ru(Tap)2(Dppz-11-Cn)]2+ Bound to D(Tcggcgccga)2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba102 b:23.9 occ:1.00 O A:HOH264 2.6 31.3 1.0 O A:HOH218 2.6 24.3 1.0 O A:HOH241 2.7 48.0 1.0 O A:HOH230 2.8 23.4 1.0 O6 A:DG4 2.8 20.2 1.0 N7 A:DG3 2.9 19.9 1.0 O A:HOH212 2.9 33.0 1.0 N7 A:DG4 3.3 20.4 1.0 C8 A:DG3 3.6 20.0 1.0 C6 A:DG4 3.6 19.1 1.0 C5 A:DG4 3.8 19.2 1.0 C5 A:DG3 4.0 18.9 1.0 O6 A:DG3 4.4 17.9 1.0 C8 A:DG4 4.5 20.9 1.0 C6 A:DG3 4.6 19.4 1.0 OP2 A:DG3 4.7 21.1 1.0 O A:HOH201 4.8 39.5 1.0 N9 A:DG3 4.9 20.4 1.0 N1 A:DG4 4.9 18.6 1.0 O A:HOH263 5.0 44.2 1.0 O A:HOH229 5.0 33.9 1.0

K.Mcquaid, J.P.Hall, J.A.Brazier, D.J.Cardin, C.J.Cardin. X-Ray Crystal Structures Show Dna Stacking Advantage of Terminal Nitrile Substitution in Ru-Dppz Complexes. Chemistry V. 24 15859 2018.
ISSN: ISSN 0947-6539
PubMed: 30063271
DOI: 10.1002/CHEM.201803021