Barium in PDB 4x1a: Lambda-[Ru(Tap)2(Dppz-10,12-Me)]2+ Bound to D(Tcggcgccga)

The structure of Lambda-[Ru(Tap)2(Dppz-10,12-Me)]2+ Bound to D(Tcggcgccga), PDB code: 4x1a 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)	17.05 / 0.89
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.250, 42.250, 39.550, 90.00, 90.00, 90.00
R / Rfree (%)	9.6 / 10.6

The structure of Lambda-[Ru(Tap)2(Dppz-10,12-Me)]2+ Bound to D(Tcggcgccga) also contains other interesting chemical elements:

Ruthenium

(Ru)

1 atom

The binding sites of Barium atom in the Lambda-[Ru(Tap)2(Dppz-10,12-Me)]2+ Bound to D(Tcggcgccga) (pdb code 4x1a). 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-10,12-Me)]2+ Bound to D(Tcggcgccga), PDB code: 4x1a:

Barium binding site 1 out of 1 in the Lambda-[Ru(Tap)2(Dppz-10,12-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 Lambda-[Ru(Tap)2(Dppz-10,12-Me)]2+ Bound to D(Tcggcgccga) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba102 b:8.8 occ:1.00 O A:HOH208 2.8 10.8 1.0 O A:HOH233 2.8 15.0 0.5 O A:HOH264 2.8 10.8 1.0 O A:HOH263 2.8 9.8 1.0 O A:HOH256 2.8 16.2 1.0 O A:HOH224 2.8 12.1 1.0 O6 A:DG4 2.8 9.1 1.0 O A:HOH233 2.8 10.5 0.5 N7 A:DG3 3.0 8.5 1.0 N7 A:DG4 3.1 9.4 1.0 C6 A:DG4 3.6 8.7 1.0 H8 A:DG3 3.6 9.0 1.0 C8 A:DG3 3.6 8.8 1.0 C5 A:DG4 3.7 8.9 1.0 C5 A:DG3 4.1 8.2 1.0 C8 A:DG4 4.3 9.6 1.0 O6 A:DG3 4.4 9.1 1.0 H2' A:DC2 4.5 9.9 1.0 OP2 A:DG3 4.6 10.3 1.0 H8 A:DG4 4.6 9.7 1.0 O A:HOH251 4.7 18.8 1.0 C6 A:DG3 4.7 8.6 1.0 O A:HOH283 4.8 28.1 1.0 N1 A:DG4 4.9 8.5 1.0 O A:HOH286 5.0 62.5 1.0 N9 A:DG3 5.0 8.2 1.0 C4 A:DG4 5.0 8.6 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