Barium in PDB 4qio: Lambda-[Ru(Tap)2(Dppz)]2+ Bound to D(Tcggcgccia) at High Resolution

The structure of Lambda-[Ru(Tap)2(Dppz)]2+ Bound to D(Tcggcgccia) at High Resolution, PDB code: 4qio was solved by S.P.Gurung, 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)	23.83 / 0.95
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.160, 42.160, 39.650, 90.00, 90.00, 90.00
R / Rfree (%)	9.5 / 11.9

The structure of Lambda-[Ru(Tap)2(Dppz)]2+ Bound to D(Tcggcgccia) at High Resolution also contains other interesting chemical elements:

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

The binding sites of Barium atom in the Lambda-[Ru(Tap)2(Dppz)]2+ Bound to D(Tcggcgccia) at High Resolution (pdb code 4qio). 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 Lambda-[Ru(Tap)2(Dppz)]2+ Bound to D(Tcggcgccia) at High Resolution, PDB code: 4qio:

Barium binding site 1 out of 1 in the Lambda-[Ru(Tap)2(Dppz)]2+ Bound to D(Tcggcgccia) at High Resolution


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 1 of Lambda-[Ru(Tap)2(Dppz)]2+ Bound to D(Tcggcgccia) at High Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba101 b:8.8 occ:1.00 O A:HOH203 2.8 10.4 1.0 O A:HOH202 2.8 10.2 1.0 O A:HOH279 2.8 20.0 1.0 O A:HOH201 2.8 10.7 1.0 O A:HOH204 2.8 12.5 1.0 O A:HOH211 2.9 20.0 1.0 O6 A:DG4 2.9 9.0 1.0 N7 A:DG3 3.0 8.4 1.0 N7 A:DG4 3.1 9.8 1.0 H8 A:DG3 3.6 8.7 1.0 C6 A:DG4 3.6 8.6 1.0 C8 A:DG3 3.6 8.6 1.0 C5 A:DG4 3.7 8.7 1.0 C5 A:DG3 4.1 8.2 1.0 C8 A:DG4 4.3 9.9 1.0 O6 A:DG3 4.5 8.8 1.0 H2' A:DC2 4.5 10.4 1.0 O A:HOH241 4.6 21.9 1.0 H8 A:DG4 4.6 10.1 1.0 OP2 A:DG3 4.7 10.4 1.0 C6 A:DG3 4.7 8.3 1.0 O A:HOH254 4.9 31.1 1.0 N1 A:DG4 4.9 8.6 1.0 N9 A:DG3 5.0 8.3 1.0 O A:HOH280 5.0 11.0 1.0

P.M.Keane, J.P.Hall, F.E.Poynton, B.C.Poulsen, S.P.Gurung, I.P.Clark, I.V.Sazanovich, M.Towrie, T.Gunnlaugsson, S.J.Quinn, C.J.Cardin, J.M.Kelly. Inosine Can Increase Dna'S Susceptibility to Photo-Oxidation By A Ru(II) Complex Due to Structural Change in the Minor Groove. Chemistry 2017.
ISSN: ISSN 1521-3765
PubMed: 28543779
DOI: 10.1002/CHEM.201701447