Barium in PDB 6g8s: [Ru(Tap)2(11,12-CN2-Dppz)]2+ Bound to D(Ccggacccgg/Ccgggtccgg)2

The structure of [Ru(Tap)2(11,12-CN2-Dppz)]2+ Bound to D(Ccggacccgg/Ccgggtccgg)2, PDB code: 6g8s 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)	23.62 / 1.66
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	47.247, 47.247, 33.981, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 20.3

The structure of [Ru(Tap)2(11,12-CN2-Dppz)]2+ Bound to D(Ccggacccgg/Ccgggtccgg)2 also contains other interesting chemical elements:

Ruthenium

(Ru)

2 atoms

The binding sites of Barium atom in the [Ru(Tap)2(11,12-CN2-Dppz)]2+ Bound to D(Ccggacccgg/Ccgggtccgg)2 (pdb code 6g8s). This binding sites where shown within 5.0 Angstroms radius around Barium atom.
In total 2 binding sites of Barium where determined in the [Ru(Tap)2(11,12-CN2-Dppz)]2+ Bound to D(Ccggacccgg/Ccgggtccgg)2, PDB code: 6g8s:
Jump to Barium binding site number: 1; 2;

Barium binding site 1 out of 2 in the [Ru(Tap)2(11,12-CN2-Dppz)]2+ Bound to D(Ccggacccgg/Ccgggtccgg)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(11,12-CN2-Dppz)]2+ Bound to D(Ccggacccgg/Ccgggtccgg)2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba101 b:45.2 occ:1.00 O A:HOH204 2.7 38.1 1.0 O A:HOH237 2.7 66.0 1.0 O A:HOH211 2.7 44.5 1.0 O6 A:DG4 2.8 44.1 1.0 O A:HOH208 2.8 48.3 1.0 O A:HOH217 3.0 45.0 1.0 O B:HOH212 3.0 46.4 1.0 N7 A:DG4 3.0 46.3 1.0 N7 A:DG3 3.0 43.0 1.0 C6 A:DG4 3.5 42.8 1.0 C5 A:DG4 3.6 40.3 1.0 C8 A:DG3 3.7 42.6 1.0 C5 A:DG3 4.2 43.2 1.0 C8 A:DG4 4.2 41.1 1.0 O6 A:DG3 4.5 39.1 1.0 N4 B:DC6 4.6 49.4 1.0 OP2 A:DG3 4.6 47.0 1.0 C6 A:DG3 4.7 46.8 1.0 N1 A:DG4 4.8 45.5 1.0 N4 B:DC7 4.9 44.2 1.0 C4 A:DG4 4.9 44.4 1.0 O B:HOH215 4.9 35.1 0.5 O6 A:DG5 5.0 44.7 1.0

Barium binding site 2 out of 2 in the [Ru(Tap)2(11,12-CN2-Dppz)]2+ Bound to D(Ccggacccgg/Ccgggtccgg)2


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 2 of [Ru(Tap)2(11,12-CN2-Dppz)]2+ Bound to D(Ccggacccgg/Ccgggtccgg)2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ba101 b:45.1 occ:1.00 O B:HOH208 2.7 39.6 1.0 O B:HOH231 2.7 57.3 1.0 O B:HOH205 2.7 48.1 1.0 O6 B:DG4 2.8 45.1 1.0 O B:HOH211 2.8 42.9 1.0 O B:HOH220 2.9 50.7 1.0 O A:HOH214 3.0 47.3 1.0 N7 B:DG3 3.0 41.0 1.0 N7 B:DG4 3.1 47.4 1.0 C6 B:DG4 3.5 45.0 1.0 C5 B:DG4 3.6 41.1 1.0 C8 B:DG3 3.7 43.5 1.0 C5 B:DG3 4.2 41.9 1.0 C8 B:DG4 4.3 41.0 1.0 O6 B:DG3 4.5 39.5 1.0 OP2 B:DG3 4.6 47.9 1.0 O4 A:DT6 4.6 50.2 1.0 C6 B:DG3 4.8 43.9 1.0 N1 B:DG4 4.9 49.1 1.0 N4 A:DC7 4.9 41.9 1.0 C4 B:DG4 5.0 44.6 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