Chlorine in PDB 5o6n: High Pressure Flash Cooled Concanavalin A

The structure of High Pressure Flash Cooled Concanavalin A, PDB code: 5o6n was solved by Y.Thielmann, D.Quirnheim Pais, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.23 / 1.35
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	61.260, 86.230, 89.020, 90.00, 90.00, 90.00
R / Rfree (%)	13.3 / 16.4

The structure of High Pressure Flash Cooled Concanavalin A also contains other interesting chemical elements:

Manganese	(Mn)	1 atom
Calcium	(Ca)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the High Pressure Flash Cooled Concanavalin A (pdb code 5o6n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the High Pressure Flash Cooled Concanavalin A, PDB code: 5o6n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the High Pressure Flash Cooled Concanavalin A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High Pressure Flash Cooled Concanavalin A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:20.7 occ:0.38 O A:HOH482 2.8 19.1 1.0 NE1 A:TRP40 2.9 12.7 1.0 CD2 A:TYR67 3.2 17.2 1.0 CA A:SER66 3.3 12.6 0.8 CA A:SER66 3.3 11.4 0.2 CE2 A:TYR67 3.3 18.8 1.0 N A:SER66 3.3 11.4 1.0 CD1 A:TRP40 3.4 12.8 1.0 O A:VAL65 3.4 12.7 1.0 C A:VAL65 3.4 11.8 1.0 CG1 A:VAL65 3.4 12.8 0.5 C A:SER66 3.4 10.9 1.0 CG2 A:VAL65 3.6 12.4 0.5 CG1 A:VAL65 3.7 11.1 0.5 N A:TYR67 3.8 12.6 1.0 O A:SER66 3.9 12.4 1.0 CB A:VAL65 4.0 11.5 0.5 CB A:VAL65 4.1 11.3 0.5 CE2 A:TRP40 4.1 12.7 1.0 CG A:TYR67 4.2 14.2 1.0 O A:HOH564 4.2 13.9 1.0 CZ A:TYR67 4.3 18.1 1.0 CA A:VAL65 4.3 11.6 0.5 CA A:VAL65 4.3 11.5 0.5 O A:HOH489 4.6 13.4 1.0 CB A:SER66 4.7 15.1 0.8 CG A:TRP40 4.7 11.9 1.0 CB A:SER66 4.8 12.0 0.2 O A:ASP71 4.8 14.7 1.0 CB A:TYR67 4.8 13.2 1.0 CZ2 A:TRP40 4.8 13.3 1.0 CA A:TYR67 4.8 11.8 1.0 O A:ASN41 4.9 16.0 1.0 CD1 A:TYR67 5.0 14.0 1.0

Chlorine binding site 2 out of 2 in the High Pressure Flash Cooled Concanavalin A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High Pressure Flash Cooled Concanavalin A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:23.9 occ:0.42 O A:HOH487 2.7 14.0 1.0 ND1 A:HIS205 2.7 16.8 1.0 O A:HOH790 2.9 24.5 1.0 O A:HOH780 3.3 33.7 1.0 CG A:HIS205 3.6 15.7 1.0 O A:HOH782 3.7 37.2 1.0 CB A:HIS205 3.7 15.3 1.0 CE1 A:HIS205 3.7 16.1 1.0 CD A:PRO13 3.7 12.3 1.0 O A:HOH552 3.8 41.5 1.0 CE2 A:TYR12 4.0 11.8 1.0 CD2 A:TYR12 4.1 11.2 1.0 CA A:HIS205 4.1 13.7 1.0 CG A:PRO13 4.3 12.5 1.0 CZ A:TYR12 4.7 11.6 1.0 CD2 A:HIS205 4.8 15.7 1.0 CG A:TYR12 4.8 10.2 1.0 NE2 A:HIS205 4.8 16.0 1.0 C A:HIS205 4.9 13.6 1.0 O A:THR11 4.9 11.1 1.0

D.Quirnheim Pais, B.Rathmann, J.Koepke, C.Tomova, P.Wurzinger, Y.Thielmann. A Standardized Technique For High-Pressure Cooling of Protein Crystals. Acta Crystallogr D Struct V. 73 997 2017BIOL.
ISSN: ISSN 2059-7983
PubMed: 29199979
DOI: 10.1107/S2059798317016357