Bromine in PDB 6gld: Intercalation of [Ru(Tap)2(11-Br-Dppz)]2+ Bound to D(Tcggcgccga)2

The structure of Intercalation of [Ru(Tap)2(11-Br-Dppz)]2+ Bound to D(Tcggcgccga)2, PDB code: 6gld 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)	29.80 / 1.06
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.136, 42.136, 39.092, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 15.8

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

Ruthenium	(Ru)	2 atoms
Barium	(Ba)	1 atom

The binding sites of Bromine atom in the Intercalation of [Ru(Tap)2(11-Br-Dppz)]2+ Bound to D(Tcggcgccga)2 (pdb code 6gld). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Intercalation of [Ru(Tap)2(11-Br-Dppz)]2+ Bound to D(Tcggcgccga)2, PDB code: 6gld:
Jump to Bromine binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Intercalation of [Ru(Tap)2(11-Br-Dppz)]2+ Bound to D(Tcggcgccga)2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br102 b:26.4 occ:0.34 BR1 B:F3K102 0.0 26.4 0.3 H021 B:F3K102 1.0 26.2 0.7 C02 B:F3K102 1.9 21.8 0.7 C01 B:F3K102 1.9 18.5 0.3 C03 B:F3K102 2.8 19.6 0.7 H031 B:F3K102 2.8 23.5 0.7 C04 B:F3K102 2.9 16.2 0.3 C02 B:F3K102 2.9 20.0 0.3 H041 B:F3K102 2.9 19.5 0.3 C01 B:F3K102 3.0 23.6 0.7 H021 B:F3K102 3.0 24.0 0.3 BR1 B:F3K102 3.5 29.6 0.7 O B:HOH254 4.0 48.0 1.0 C06 B:F3K102 4.1 16.8 0.7 C05 B:F3K102 4.2 14.4 0.3 C03 B:F3K102 4.2 16.7 0.3 C04 B:F3K102 4.2 19.6 0.7 C05 B:F3K102 4.7 17.7 0.7 C06 B:F3K102 4.7 15.0 0.3 H031 B:F3K102 4.9 20.1 0.3 H041 B:F3K102 5.0 23.6 0.7

Bromine binding site 2 out of 2 in the Intercalation of [Ru(Tap)2(11-Br-Dppz)]2+ Bound to D(Tcggcgccga)2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Intercalation of [Ru(Tap)2(11-Br-Dppz)]2+ Bound to D(Tcggcgccga)2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br102 b:29.6 occ:0.66 BR1 B:F3K102 0.0 29.6 0.7 H021 B:F3K102 1.0 24.0 0.3 C01 B:F3K102 1.9 23.6 0.7 C02 B:F3K102 2.0 20.0 0.3 C04 B:F3K102 2.8 19.6 0.7 C03 B:F3K102 2.9 16.7 0.3 H031 B:F3K102 2.9 20.1 0.3 C02 B:F3K102 2.9 21.8 0.7 H041 B:F3K102 2.9 23.6 0.7 H021 B:F3K102 3.0 26.2 0.7 C01 B:F3K102 3.0 18.5 0.3 BR1 B:F3K102 3.5 26.4 0.3 O B:HOH278 3.7 42.7 1.0 O B:HOH271 3.8 38.0 1.0 C05 B:F3K102 4.1 17.7 0.7 C06 B:F3K102 4.2 15.0 0.3 C03 B:F3K102 4.2 19.6 0.7 C04 B:F3K102 4.3 16.2 0.3 C06 B:F3K102 4.7 16.8 0.7 C05 B:F3K102 4.8 14.4 0.3 H031 B:F3K102 4.9 23.5 0.7

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