Bromine in PDB 5rjq: Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00024665

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00024665, PDB code: 5rjq was solved by H.Grosjean, A.Aimon, T.Krojer, R.Talon, A.Douangamath, L.Koekemoer, C.H.Arrowsmith, A.Edwards, C.Bountra, F.Von Delft, P.C.Biggin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.13 / 1.35
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	81.500, 26.920, 55.970, 90.00, 100.00, 90.00
R / Rfree (%)	20.4 / 22.4

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00024665 (pdb code 5rjq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00024665, PDB code: 5rjq:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00024665


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00024665 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1501 b:30.2 occ:0.66 BR1 A:HHT1501 0.0 30.2 0.7 C4 A:HHT1501 1.9 25.5 0.7 C3 A:HHT1501 2.8 23.6 0.7 C5 A:HHT1501 2.9 23.6 0.7 C2 A:HHT1501 4.1 21.8 0.7 C6 A:HHT1501 4.1 21.9 0.7 C7 A:HHT1501 4.6 20.8 0.7 CE1 A:PHE1413 4.7 16.2 1.0

Bromine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00024665


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00024665 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1502 b:32.2 occ:0.38 BR1 A:HHT1502 0.0 32.2 0.4 C4 A:HHT1502 1.9 32.0 0.4 C3 A:HHT1502 2.8 31.9 0.4 OG A:SER1392 2.9 19.6 1.0 C5 A:HHT1502 2.9 31.8 0.4 O A:SER1392 2.9 16.6 1.0 CB A:THR1396 3.5 19.6 1.0 C A:SER1392 3.6 15.9 1.0 CA A:SER1392 3.6 15.1 1.0 CB A:SER1392 3.8 15.6 1.0 N A:THR1396 3.8 18.9 1.0 CA A:THR1396 3.9 18.7 1.0 N A:TYR1404 3.9 16.5 1.0 CG2 A:ILE1403 3.9 17.6 1.0 CB A:TYR1404 4.0 17.0 1.0 OG1 A:THR1396 4.1 20.7 1.0 C2 A:HHT1502 4.1 31.9 0.4 CA A:TYR1404 4.1 16.8 1.0 C6 A:HHT1502 4.2 31.9 0.4 CB A:ILE1403 4.3 17.1 1.0 C A:ILE1403 4.4 16.4 1.0 C A:TYR1395 4.5 19.1 1.0 OG A:SER1401 4.5 28.9 1.0 C7 A:HHT1502 4.6 32.2 0.4 O A:HOH1761 4.7 37.6 1.0 CG2 A:THR1396 4.7 20.1 1.0 CB A:TYR1395 4.8 19.3 1.0 N A:LYS1393 4.8 16.1 1.0 CA A:ILE1403 4.9 16.5 1.0 CD2 A:TYR1395 4.9 22.1 1.0 O A:ILE1403 5.0 15.9 1.0

H.Grosjean, A.Aimon, T.Krojer, R.Talon, A.Douangamath, L.Koekemoer, C.H.Arrowsmith, A.Edwards, C.Bountra, F.Von Delft, P.C.Biggin. Pandda Analysis Group Deposition of Ground-State Model To Be Published.