Chlorine in PDB 4iii: Lambda-[Ru(Tap)2(11-Cl-Dppz)] with A Dna Decamer at Atomic Resolution

The structure of Lambda-[Ru(Tap)2(11-Cl-Dppz)] with A Dna Decamer at Atomic Resolution, PDB code: 4iii 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)	28.93 / 1.02
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.340, 42.340, 39.630, 90.00, 90.00, 90.00
R / Rfree (%)	10.1 / 11.4

The structure of Lambda-[Ru(Tap)2(11-Cl-Dppz)] with A Dna Decamer at Atomic Resolution also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Lambda-[Ru(Tap)2(11-Cl-Dppz)] with A Dna Decamer at Atomic Resolution (pdb code 4iii). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Lambda-[Ru(Tap)2(11-Cl-Dppz)] with A Dna Decamer at Atomic Resolution, PDB code: 4iii:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Lambda-[Ru(Tap)2(11-Cl-Dppz)] with A Dna Decamer at Atomic Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Lambda-[Ru(Tap)2(11-Cl-Dppz)] with A Dna Decamer at Atomic Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:27.6 occ:0.66 CL A:RCZ102 0.0 27.6 0.7 H17 A:RCZ102 1.0 19.2 0.3 C18 A:RCZ102 1.8 21.8 0.7 C17 A:RCZ102 2.0 19.2 0.3 C14 A:RCZ102 2.7 16.3 0.7 C17 A:RCZ102 2.7 22.4 0.7 H16 A:RCZ102 2.7 18.7 0.3 C16 A:RCZ102 2.8 20.8 0.3 H14 A:RCZ102 2.8 16.3 0.7 H17 A:RCZ102 2.9 21.0 0.7 C18 A:RCZ102 3.1 20.5 0.3 CL A:RCZ102 3.6 27.9 0.3 O A:HOH265 3.6 53.2 1.0 C13 A:RCZ102 4.0 14.4 0.7 C16 A:RCZ102 4.1 19.6 0.7 C15 A:RCZ102 4.2 17.9 0.3 H8 A:DG9 4.2 16.7 0.5 H8 A:DG9 4.2 16.6 0.5 O A:HOH258 4.3 29.6 0.5 O A:HOH241 4.3 44.9 1.0 C14 A:RCZ102 4.4 22.1 0.3 C15 A:RCZ102 4.6 15.8 0.7 H2' A:DG9 4.6 20.4 0.5 H2'' A:DG9 4.7 20.1 0.5 H2'' A:DG9 4.7 20.2 0.5 C13 A:RCZ102 4.8 19.7 0.3 C8 A:DG9 4.8 17.1 0.5 C8 A:DG9 4.8 16.3 0.5 H16 A:RCZ102 4.9 19.6 0.7 H2' A:DG9 5.0 20.3 0.5

Chlorine binding site 2 out of 2 in the Lambda-[Ru(Tap)2(11-Cl-Dppz)] with A Dna Decamer at Atomic Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Lambda-[Ru(Tap)2(11-Cl-Dppz)] with A Dna Decamer at Atomic Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:27.9 occ:0.33 CL A:RCZ102 0.0 27.9 0.3 H17 A:RCZ102 0.9 21.0 0.7 C18 A:RCZ102 1.8 20.5 0.3 C17 A:RCZ102 1.9 22.4 0.7 H16 A:RCZ102 2.6 19.6 0.7 C16 A:RCZ102 2.6 19.6 0.7 C17 A:RCZ102 2.7 19.2 0.3 O A:HOH265 2.7 53.2 1.0 C14 A:RCZ102 2.8 22.1 0.3 H17 A:RCZ102 2.8 19.2 0.3 H14 A:RCZ102 2.9 20.8 0.3 C18 A:RCZ102 3.0 21.8 0.7 CL A:RCZ102 3.6 27.6 0.7 O A:HOH242 3.9 30.9 1.0 C15 A:RCZ102 4.0 15.8 0.7 O A:HOH255 4.0 38.7 1.0 C16 A:RCZ102 4.0 20.8 0.3 C13 A:RCZ102 4.1 19.7 0.3 C14 A:RCZ102 4.2 16.3 0.7 O A:HOH214 4.4 26.9 1.0 C15 A:RCZ102 4.6 17.9 0.3 C13 A:RCZ102 4.6 14.4 0.7 N7 A:DG9 4.6 17.1 0.5 N7 A:DG9 4.6 17.0 0.5 H16 A:RCZ102 4.9 18.7 0.3 H8 A:DG9 5.0 16.7 0.5

J.P.Hall, H.Beer, K.Buchner, D.J.Cardin, C.J.Cardin. Preferred Orientation in An Angled Intercalation Site of A Chloro-Substituted Lambda-[Ru(Tap)2(Dppz)]2+ Complex Bound to D(Tcggcgccga)2. Philos Trans A Math Phys Eng V. 371 20525 2013SCI.
ISSN: ISSN 1364-503X
PubMed: 23776304
DOI: 10.1098/RSTA.2012.0525