Barium in PDB 4x18: [Ru(Tap)2(Dppz-11-Me)]2+ Bound to D(Tcggcgccga)

The structure of [Ru(Tap)2(Dppz-11-Me)]2+ Bound to D(Tcggcgccga), PDB code: 4x18 was solved by 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)	28.70 / 1.05
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.160, 42.160, 39.170, 90.00, 90.00, 90.00
R / Rfree (%)	9.6 / 10.5

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

Ruthenium	(Ru)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Barium atom in the [Ru(Tap)2(Dppz-11-Me)]2+ Bound to D(Tcggcgccga) (pdb code 4x18). 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-Me)]2+ Bound to D(Tcggcgccga), PDB code: 4x18:

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


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-Me)]2+ Bound to D(Tcggcgccga) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba102 b:11.0 occ:1.00 O A:HOH227 2.8 27.9 1.0 O A:HOH208 2.8 12.2 1.0 O A:HOH254 2.8 13.2 1.0 O A:HOH248 2.8 20.4 1.0 O A:HOH253 2.8 12.0 1.0 O A:HOH219 2.8 14.6 1.0 O6 A:DG4 2.9 11.0 1.0 N7 A:DG3 3.0 10.6 1.0 N7 A:DG4 3.1 12.0 1.0 C6 A:DG4 3.6 10.8 1.0 H8 A:DG3 3.6 11.4 1.0 C8 A:DG3 3.6 11.3 1.0 C5 A:DG4 3.7 11.0 1.0 C5 A:DG3 4.1 9.9 1.0 C8 A:DG4 4.3 12.7 1.0 H2' A:DC2 4.4 12.2 1.0 O6 A:DG3 4.5 11.0 1.0 O A:HOH243 4.6 31.1 1.0 H8 A:DG4 4.6 12.2 1.0 OP2 A:DG3 4.6 12.8 1.0 C6 A:DG3 4.7 10.4 1.0 O A:HOH269 4.9 41.5 1.0 N1 A:DG4 4.9 11.0 1.0 N9 A:DG3 4.9 10.0 1.0 C4 A:DG4 5.0 11.1 1.0

J.P.Hall, H.Beer, K.Buchner, D.J.Cardin, C.J.Cardin. The Structural Effect of Methyl Substitution on the Binding of Polypyridyl Ru-Dppz Complexes to Dna Organometallics 2015.
ISSN: ISSN 0276-7333
DOI: 10.1021/OM501208X