Chlorine in PDB 4r8j: D(Tcggcgccga) with Lambda-[Ru(Tap)2(Dppz)]2+ Soaked in D2O

The structure of D(Tcggcgccga) with Lambda-[Ru(Tap)2(Dppz)]2+ Soaked in D2O, PDB code: 4r8j was solved by J.P.Hall, S.P.Gurung, G.W.Winter, C.J.Cardin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.66 / 1.21
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.370, 42.370, 39.420, 90.00, 90.00, 90.00
R / Rfree (%)	10.9 / 12.5

The structure of D(Tcggcgccga) with Lambda-[Ru(Tap)2(Dppz)]2+ Soaked in D2O also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the D(Tcggcgccga) with Lambda-[Ru(Tap)2(Dppz)]2+ Soaked in D2O (pdb code 4r8j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the D(Tcggcgccga) with Lambda-[Ru(Tap)2(Dppz)]2+ Soaked in D2O, PDB code: 4r8j:

Chlorine binding site 1 out of 1 in the D(Tcggcgccga) with Lambda-[Ru(Tap)2(Dppz)]2+ Soaked in D2O


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of D(Tcggcgccga) with Lambda-[Ru(Tap)2(Dppz)]2+ Soaked in D2O within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl103 b:23.7 occ:0.75 O A:DOD212 2.8 19.1 1.0 C36 A:RKL102 3.2 15.7 1.0 C35 A:RKL102 3.3 17.7 1.0 C28 A:RKL102 3.3 15.6 1.0 N12 A:RKL102 3.4 17.2 1.0 H28 A:RKL102 3.4 15.3 1.0 N11 A:RKL102 3.5 18.8 1.0 C27 A:RKL102 3.5 15.3 1.0 N8 A:RKL102 3.5 15.0 1.0 C37 A:RKL102 3.7 17.7 1.0 C38 A:RKL102 3.7 17.0 1.0 H27 A:RKL102 3.8 15.3 1.0 C29 A:RKL102 3.8 16.2 1.0 C34 A:RKL102 3.9 18.9 1.0 N7 A:RKL102 4.0 14.9 1.0 C26 A:RKL102 4.1 14.8 1.0 C25 A:RKL102 4.3 14.0 1.0 H38 A:RKL102 4.3 17.9 1.0 H37 A:RKL102 4.4 17.9 1.0 C32 A:RKL102 4.4 17.9 1.0 C33 A:RKL102 4.4 19.0 1.0 H34 A:RKL102 4.5 19.4 1.0 N9 A:RKL102 4.5 16.5 1.0 RU A:RKL102 4.6 15.5 1.0 O A:DOD208 4.9 22.4 1.0 O A:DOD213 5.0 31.8 1.0 C19 A:RKL102 5.0 14.4 1.0

J.P.Hall, F.E.Poynton, P.M.Keane, S.P.Gurung, J.A.Brazier, D.J.Cardin, G.Winter, T.Gunnlaugsson, I.V.Sazanovich, M.Towrie, C.J.Cardin, J.M.Kelly, S.J.Quinn. Monitoring One-Electron Photo-Oxidation of Guanine in Dna Crystals Using Ultrafast Infrared Spectroscopy. Nat Chem V. 7 961 2015.
ISSN: ESSN 1755-4349
PubMed: 26587711
DOI: 10.1038/NCHEM.2369