Bromine in the structure of Mad Phasing Strategies Explored With A Brominated Oligonucleotide Crystal At 1.65 A Resolution. (pdb 242d)

The binding sites of Bromine atom in the structure of Mad Phasing Strategies Explored With A Brominated Oligonucleotide Crystal At 1.65 A Resolution. (pdb code 242d). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 242d structure was solved by M.R.PETERSON, S.J.HARROP, S.M.MCSWEENEY, G.A.LEONARD, A.W.THOMPSON, W.N.HUNTER, J.R.HELLIWELL, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-1.6 Space group P212121 a (A) 17.970 b (A) 30.980 c (A) 44.850 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Bromine Binding Sites: Bromine binding site 1 out of 2 in 242d Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 242d. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Dg4, A: Cbr5, A: Dg6, B: Dc7, A: Hoh31, B: Hoh67, conact list: Atom Atom Distance (A) Br N9 A:Dg4 3.80 Br N3 A:Dg4 4.69 Br C8 A:Dg4 3.90 Br C5 A:Dg4 4.30 Br C1' A:Dg4 4.23 Br N7 A:Dg4 4.21 Br C4 A:Dg4 4.09 Br C2' A:Dg4 3.87 Br N3 A:Cbr5 4.04 Br C2 A:Cbr5 4.59 Br C6 A:Cbr5 2.78 Br N1 A:Cbr5 4.06 Br C5 A:Cbr5 1.80 Br C4 A:Cbr5 2.78 Br BR A:Cbr5 0.00 Br N4 A:Cbr5 3.02 Br O6 A:Dg6 4.53 Br C5 B:Dc7 4.80 Br C4 B:Dc7 4.28 Br N4 B:Dc7 3.61 Br O A:Hoh31 4.01 Br O B:Hoh67 4.11 interactive model: Bromine binding site 2 out of 2 in 242d Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 242d. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Dc1, B: Dg10, B: Cbr11, B: Dg12, A: Hoh21, B: Hoh25, B: Hoh34, conact list: Atom Atom Distance (A) Br N3 A:Dc1 4.98 Br C5 A:Dc1 4.94 Br C4 A:Dc1 4.30 Br N4 A:Dc1 3.49 Br N9 B:Dg10 3.72 Br N3 B:Dg10 4.50 Br C3' B:Dg10 5.00 Br C8 B:Dg10 3.91 Br C5 B:Dg10 4.25 Br C1' B:Dg10 4.10 Br N7 B:Dg10 4.26 Br C4 B:Dg10 3.97 Br C2' B:Dg10 3.70 Br N3 B:Cbr11 4.03 Br C2 B:Cbr11 4.57 Br C6 B:Cbr11 2.75 Br N1 B:Cbr11 4.04 Br C5 B:Cbr11 1.79 Br C4 B:Cbr11 2.78 Br BR B:Cbr11 0.00 Br N4 B:Cbr11 3.02 Br C6 B:Dg12 4.95 Br O6 B:Dg12 4.08 Br O A:Hoh21 4.34 Br O B:Hoh25 4.05 Br O B:Hoh34 4.19 interactive model: