Chlorine in PDB 8qvb: Crystal Structure of Chlorite Dismutase at 3000 Ev Based on A Combination of Spherical Harmonics and Analytical Absorption Corrections

The structure of Crystal Structure of Chlorite Dismutase at 3000 Ev Based on A Combination of Spherical Harmonics and Analytical Absorption Corrections, PDB code: 8qvb was solved by R.Duman, A.Wagner, J.Kamps, A.Orville, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.35 / 2.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	51.557, 52.755, 54.952, 107.21, 99.03, 109.31
R / Rfree (%)	17.2 / 21.8

The structure of Crystal Structure of Chlorite Dismutase at 3000 Ev Based on A Combination of Spherical Harmonics and Analytical Absorption Corrections also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Chlorite Dismutase at 3000 Ev Based on A Combination of Spherical Harmonics and Analytical Absorption Corrections (pdb code 8qvb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Chlorite Dismutase at 3000 Ev Based on A Combination of Spherical Harmonics and Analytical Absorption Corrections, PDB code: 8qvb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Chlorite Dismutase at 3000 Ev Based on A Combination of Spherical Harmonics and Analytical Absorption Corrections


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Chlorite Dismutase at 3000 Ev Based on A Combination of Spherical Harmonics and Analytical Absorption Corrections within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:22.0 occ:1.00 N A:LEU129 3.7 21.6 1.0 CB A:LEU129 3.9 19.6 1.0 O A:HOH327 4.4 15.1 1.0 CA A:ARG128 4.4 25.8 1.0 C A:ARG128 4.4 23.3 1.0 CA A:LEU129 4.4 20.2 1.0 NH2 A:ARG127 4.6 21.8 1.0 NE A:ARG127 4.7 21.7 1.0 O A:ARG127 4.7 22.5 1.0 CZ A:ARG127 4.9 21.7 1.0 CG A:ARG127 4.9 22.3 1.0 O A:LEU129 4.9 19.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Chlorite Dismutase at 3000 Ev Based on A Combination of Spherical Harmonics and Analytical Absorption Corrections


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Chlorite Dismutase at 3000 Ev Based on A Combination of Spherical Harmonics and Analytical Absorption Corrections within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:28.2 occ:1.00 N B:LEU129 3.6 21.3 1.0 CB B:LEU129 3.8 20.0 1.0 O B:HOH302 3.9 26.1 1.0 CA B:ARG128 4.2 23.8 1.0 C B:ARG128 4.3 21.8 1.0 CA B:LEU129 4.3 20.8 1.0 NH2 B:ARG127 4.6 27.9 1.0 O B:ARG127 4.6 24.1 1.0 NE B:ARG127 4.7 24.1 1.0 CZ B:ARG127 4.8 26.6 1.0 O B:LEU129 4.8 21.5 1.0 CG B:ARG127 4.9 23.7 1.0 O B:HOH322 4.9 27.0 1.0 N B:ARG128 5.0 22.5 1.0

Y.Lu, R.Duman, J.Beilsten-Edmands, G.Winter, M.Basham, G.Evans, J.J.A.G.Kamps, A.M.Orville, H.S.Kwong, K.Beis, W.Armour, A.Wagner. Ray-Tracing Analytical Absorption Correction For X-Ray Crystallography Based on Tomographic Reconstructions. J.Appl.Crystallogr. V. 57 649 2024.
ISSN: ISSN 0021-8898
PubMed: 38846772
DOI: 10.1107/S1600576724002243