Iron 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:

Chlorine

(Cl)

2 atoms

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron 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 Iron binding site number: 1; 2;

Iron 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 Iron with other atoms in the Fe 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:Fe201 b:17.2 occ:1.00 FE A:HEM201 0.0 17.2 1.0 ND A:HEM201 1.9 20.1 1.0 NA A:HEM201 2.0 17.4 1.0 NC A:HEM201 2.0 17.6 1.0 NB A:HEM201 2.1 18.3 1.0 NE2 A:HIS114 2.1 20.1 1.0 C1D A:HEM201 2.9 19.3 1.0 O A:HOH328 2.9 14.8 1.0 CE1 A:HIS114 2.9 20.4 1.0 C4D A:HEM201 3.0 19.8 1.0 C4C A:HEM201 3.0 18.6 1.0 C4A A:HEM201 3.0 17.8 1.0 C1B A:HEM201 3.0 17.5 1.0 C1A A:HEM201 3.0 17.9 1.0 C4B A:HEM201 3.0 17.9 1.0 C1C A:HEM201 3.0 18.3 1.0 CD2 A:HIS114 3.2 21.6 1.0 CHD A:HEM201 3.3 18.3 1.0 CHB A:HEM201 3.4 17.8 1.0 CHC A:HEM201 3.4 18.3 1.0 CHA A:HEM201 3.4 19.1 1.0 ND1 A:HIS114 4.1 18.9 1.0 C3C A:HEM201 4.2 19.4 1.0 C2D A:HEM201 4.2 20.7 1.0 C3A A:HEM201 4.2 18.2 1.0 C3D A:HEM201 4.2 19.4 1.0 C2C A:HEM201 4.2 18.2 1.0 C2A A:HEM201 4.2 17.4 1.0 C2B A:HEM201 4.2 18.5 1.0 C3B A:HEM201 4.3 18.6 1.0 CG A:HIS114 4.3 20.6 1.0 CE A:MET162 4.8 53.6 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe201 b:19.1 occ:1.00 FE B:HEM201 0.0 19.1 1.0 ND B:HEM201 1.9 19.6 1.0 NA B:HEM201 2.0 18.3 1.0 NC B:HEM201 2.0 19.6 1.0 NB B:HEM201 2.0 18.5 1.0 NE2 B:HIS114 2.2 21.0 1.0 C1D B:HEM201 2.9 19.7 1.0 C4D B:HEM201 3.0 18.7 1.0 C4C B:HEM201 3.0 20.1 1.0 C4B B:HEM201 3.0 19.7 1.0 C1B B:HEM201 3.0 18.1 1.0 C1A B:HEM201 3.0 18.9 1.0 C4A B:HEM201 3.0 18.3 1.0 O B:HOH321 3.1 20.0 1.0 CE1 B:HIS114 3.1 20.7 1.0 C1C B:HEM201 3.1 19.7 1.0 CD2 B:HIS114 3.2 21.8 1.0 CHD B:HEM201 3.3 18.9 1.0 CHA B:HEM201 3.4 19.4 1.0 CHC B:HEM201 3.4 20.1 1.0 CHB B:HEM201 3.4 17.5 1.0 C2D B:HEM201 4.2 19.6 1.0 C3C B:HEM201 4.2 20.6 1.0 ND1 B:HIS114 4.2 20.0 1.0 C2B B:HEM201 4.2 19.1 1.0 C3D B:HEM201 4.2 18.8 1.0 C3B B:HEM201 4.2 19.8 1.0 C2A B:HEM201 4.2 19.8 1.0 C3A B:HEM201 4.2 20.1 1.0 C2C B:HEM201 4.3 18.9 1.0 CG B:HIS114 4.3 21.6 1.0 CE B:MET162 4.8 48.6 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