Fluorine in PDB 4ms5: Lambda-[Ru(Tap)2(Dppz-11,12-(F)2)]2+ Bound to Ccggatccgg

The structure of Lambda-[Ru(Tap)2(Dppz-11,12-(F)2)]2+ Bound to Ccggatccgg, PDB code: 4ms5 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)	28.01 / 2.23
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	47.610, 47.610, 34.600, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 24.5

The structure of Lambda-[Ru(Tap)2(Dppz-11,12-(F)2)]2+ Bound to Ccggatccgg also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Lambda-[Ru(Tap)2(Dppz-11,12-(F)2)]2+ Bound to Ccggatccgg (pdb code 4ms5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Lambda-[Ru(Tap)2(Dppz-11,12-(F)2)]2+ Bound to Ccggatccgg, PDB code: 4ms5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Lambda-[Ru(Tap)2(Dppz-11,12-(F)2)]2+ Bound to Ccggatccgg


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Lambda-[Ru(Tap)2(Dppz-11,12-(F)2)]2+ Bound to Ccggatccgg within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:41.2 occ:1.00 F2 A:RKF102 0.0 41.2 1.0 C17 A:RKF102 1.3 37.6 1.0 C18 A:RKF102 2.3 36.8 1.0 C16 A:RKF102 2.4 36.2 1.0 F1 A:RKF102 2.5 38.8 1.0 C14 A:RKF102 3.6 34.5 1.0 C15 A:RKF102 3.7 31.9 1.0 N2 A:DG10 3.8 50.4 1.0 N7 A:DG9 4.0 31.4 1.0 N1 A:DG10 4.0 41.0 1.0 C8 A:DG9 4.1 32.2 1.0 C13 A:RKF102 4.1 31.6 1.0 C2 A:DG10 4.1 45.5 1.0 N3 A:RKF102 4.8 30.2 1.0 C6 A:DG10 4.9 41.7 1.0 C5 A:DG9 4.9 32.4 1.0 N3 A:DG10 5.0 45.7 1.0

Fluorine binding site 2 out of 2 in the Lambda-[Ru(Tap)2(Dppz-11,12-(F)2)]2+ Bound to Ccggatccgg


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Lambda-[Ru(Tap)2(Dppz-11,12-(F)2)]2+ Bound to Ccggatccgg within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:38.8 occ:1.00 F1 A:RKF102 0.0 38.8 1.0 C18 A:RKF102 1.3 36.8 1.0 C17 A:RKF102 2.3 37.6 1.0 C14 A:RKF102 2.4 34.5 1.0 F2 A:RKF102 2.5 41.2 1.0 C16 A:RKF102 3.6 36.2 1.0 C13 A:RKF102 3.7 31.6 1.0 C15 A:RKF102 4.1 31.9 1.0 N7 A:DG9 4.4 31.4 1.0 N1 A:DG10 4.6 41.0 1.0 O6 A:DG10 4.7 43.3 1.0 O6 A:DG9 4.8 35.4 1.0 N4 A:RKF102 4.8 28.9 1.0 C6 A:DG10 5.0 41.7 1.0

J.P.Hall, K.O'sullivan, J.M.Kelly, C.J.Cardin. The Effects of Disubstitution on the Binding of Ruthenium Complexes to Dna To Be Published.