Iron in PDB 8quu: Crystal Structure of Chlorite Dismutase at 3000 Ev Based on Spherical Harmonics Absorption Corrections

The structure of Crystal Structure of Chlorite Dismutase at 3000 Ev Based on Spherical Harmonics Absorption Corrections, PDB code: 8quu 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 (%)	17.6 / 22.3

The structure of Crystal Structure of Chlorite Dismutase at 3000 Ev Based on Spherical Harmonics 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 Spherical Harmonics Absorption Corrections (pdb code 8quu). 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 Spherical Harmonics Absorption Corrections, PDB code: 8quu:
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 Spherical Harmonics 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 Spherical Harmonics Absorption Corrections within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:16.1 occ:1.00 FE A:HEM201 0.0 16.1 1.0 ND A:HEM201 1.9 18.5 1.0 NA A:HEM201 2.0 16.0 1.0 NC A:HEM201 2.0 15.9 1.0 NB A:HEM201 2.1 16.6 1.0 NE2 A:HIS114 2.1 19.9 1.0 C1D A:HEM201 2.9 17.9 1.0 C4D A:HEM201 2.9 18.8 1.0 C4C A:HEM201 3.0 17.2 1.0 CE1 A:HIS114 3.0 20.3 1.0 C4A A:HEM201 3.0 16.2 1.0 C1B A:HEM201 3.0 16.0 1.0 C1A A:HEM201 3.0 16.7 1.0 O A:HOH327 3.0 12.7 1.0 C4B A:HEM201 3.0 16.5 1.0 C1C A:HEM201 3.0 16.7 1.0 CD2 A:HIS114 3.2 21.3 1.0 CHD A:HEM201 3.3 16.8 1.0 CHB A:HEM201 3.4 16.1 1.0 CHA A:HEM201 3.4 18.3 1.0 CHC A:HEM201 3.4 16.8 1.0 ND1 A:HIS114 4.1 18.8 1.0 C3C A:HEM201 4.2 17.6 1.0 C2D A:HEM201 4.2 19.7 1.0 C3D A:HEM201 4.2 18.6 1.0 C3A A:HEM201 4.2 16.2 1.0 C2C A:HEM201 4.2 16.5 1.0 C2A A:HEM201 4.2 15.7 1.0 C2B A:HEM201 4.2 17.1 1.0 C3B A:HEM201 4.3 17.1 1.0 CG A:HIS114 4.3 20.4 1.0 CE A:MET162 4.7 53.9 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Chlorite Dismutase at 3000 Ev Based on Spherical Harmonics 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 Spherical Harmonics Absorption Corrections within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:20.2 occ:1.00 FE B:HEM201 0.0 20.2 1.0 ND B:HEM201 1.9 22.1 1.0 NA B:HEM201 2.0 20.7 1.0 NC B:HEM201 2.0 21.5 1.0 NB B:HEM201 2.1 20.2 1.0 NE2 B:HIS114 2.2 21.4 1.0 C1D B:HEM201 2.9 21.9 1.0 C4D B:HEM201 2.9 21.2 1.0 C4C B:HEM201 3.0 22.4 1.0 C4B B:HEM201 3.0 21.2 1.0 C1B B:HEM201 3.0 19.2 1.0 C1A B:HEM201 3.0 21.1 1.0 O B:HOH322 3.0 20.4 1.0 C4A B:HEM201 3.1 20.5 1.0 CE1 B:HIS114 3.1 20.9 1.0 C1C B:HEM201 3.1 21.2 1.0 CD2 B:HIS114 3.2 22.2 1.0 CHD B:HEM201 3.3 20.9 1.0 CHA B:HEM201 3.4 22.3 1.0 CHC B:HEM201 3.4 21.8 1.0 CHB B:HEM201 3.4 19.3 1.0 C2D B:HEM201 4.2 21.4 1.0 ND1 B:HIS114 4.2 20.2 1.0 C3D B:HEM201 4.2 20.7 1.0 C3C B:HEM201 4.2 22.5 1.0 C2B B:HEM201 4.2 20.1 1.0 C2A B:HEM201 4.2 21.6 1.0 C3B B:HEM201 4.2 20.8 1.0 C3A B:HEM201 4.2 22.3 1.0 C2C B:HEM201 4.3 20.5 1.0 CG B:HIS114 4.3 21.7 1.0 CE B:MET162 4.8 48.8 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