Iron in PDB 8r8f: Ensemble-Refined Carboxymyoglobin Photolysis Power Titration, 6 Mj/CM2

The structure of Ensemble-Refined Carboxymyoglobin Photolysis Power Titration, 6 Mj/CM2, PDB code: 8r8f was solved by T.Barends, I.Schlichting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	9.96 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.1, 28.8, 35.8, 90, 106.9, 90
R / Rfree (%)	18 / 21.7

The binding sites of Iron atom in the Ensemble-Refined Carboxymyoglobin Photolysis Power Titration, 6 Mj/CM2 (pdb code 8r8f). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Ensemble-Refined Carboxymyoglobin Photolysis Power Titration, 6 Mj/CM2, PDB code: 8r8f:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Ensemble-Refined Carboxymyoglobin Photolysis Power Titration, 6 Mj/CM2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ensemble-Refined Carboxymyoglobin Photolysis Power Titration, 6 Mj/CM2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:10.2 occ:0.85 FE A:HEM201 0.0 10.2 0.8 FE A:HEM201 0.2 9.3 0.1 C A:CMO204 1.7 11.8 0.8 ND A:HEM201 1.9 13.5 0.1 NC A:HEM201 2.0 9.9 0.1 NB A:HEM201 2.0 9.6 0.8 ND A:HEM201 2.0 12.4 0.8 NC A:HEM201 2.0 10.1 0.8 NA A:HEM201 2.0 10.2 0.8 NA A:HEM201 2.1 8.8 0.1 NE2 A:HIS93 2.1 9.8 0.8 NB A:HEM201 2.2 9.4 0.1 NE2 A:HIS93 2.3 10.4 0.1 C1D A:HEM201 2.8 11.4 0.1 C4D A:HEM201 2.9 10.6 0.1 O A:CMO204 2.9 17.6 0.8 C4C A:HEM201 2.9 11.5 0.1 C1C A:HEM201 3.0 11.2 0.1 C4C A:HEM201 3.0 10.5 0.8 C1D A:HEM201 3.0 10.9 0.8 C4D A:HEM201 3.0 11.9 0.8 C4B A:HEM201 3.0 9.3 0.8 C1B A:HEM201 3.0 10.1 0.8 C1C A:HEM201 3.1 10.1 0.8 C1A A:HEM201 3.1 10.5 0.8 C4A A:HEM201 3.1 11.4 0.8 C1A A:HEM201 3.1 12.3 0.1 CE1 A:HIS93 3.1 11.9 0.8 C4B A:HEM201 3.1 10.0 0.1 CD2 A:HIS93 3.1 9.4 0.8 C4A A:HEM201 3.2 10.7 0.1 C1B A:HEM201 3.2 11.3 0.1 CE1 A:HIS93 3.2 11.9 0.1 CHD A:HEM201 3.3 11.0 0.1 CD2 A:HIS93 3.3 9.9 0.1 CHA A:HEM201 3.4 12.2 0.1 C A:CMO204 3.4 10.7 0.1 CHD A:HEM201 3.4 12.0 0.8 CHB A:HEM201 3.4 10.1 0.8 CHA A:HEM201 3.4 10.9 0.8 CHC A:HEM201 3.4 11.8 0.1 CHC A:HEM201 3.4 10.1 0.8 CHB A:HEM201 3.6 11.8 0.1 C2D A:HEM201 4.1 11.9 0.1 C3D A:HEM201 4.1 12.6 0.1 C3C A:HEM201 4.2 11.9 0.1 C2C A:HEM201 4.2 10.9 0.1 ND1 A:HIS93 4.2 12.4 0.8 C3C A:HEM201 4.2 10.9 0.8 C2D A:HEM201 4.2 11.4 0.8 C3D A:HEM201 4.2 12.4 0.8 C2C A:HEM201 4.3 11.1 0.8 CG A:HIS93 4.3 10.7 0.8 C3B A:HEM201 4.3 10.5 0.8 C2B A:HEM201 4.3 10.1 0.8 C2A A:HEM201 4.3 10.4 0.8 C3A A:HEM201 4.3 11.2 0.8 C2A A:HEM201 4.3 11.0 0.1 C3A A:HEM201 4.3 11.5 0.1 C3B A:HEM201 4.3 10.4 0.1 O A:CMO204 4.4 15.7 0.1 ND1 A:HIS93 4.4 12.2 0.1 C2B A:HEM201 4.4 10.9 0.1 NE2 A:HIS64 4.4 15.1 0.1 CG A:HIS93 4.5 10.6 0.1 CG2 A:VAL68 4.5 11.5 0.1 NE2 A:HIS64 4.6 17.5 0.8 CG2 A:VAL68 4.7 13.9 0.8 CE1 A:HIS64 4.9 18.7 0.1 CD2 A:HIS97 4.9 13.8 0.1

Iron binding site 2 out of 2 in the Ensemble-Refined Carboxymyoglobin Photolysis Power Titration, 6 Mj/CM2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Ensemble-Refined Carboxymyoglobin Photolysis Power Titration, 6 Mj/CM2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:9.3 occ:0.15 FE A:HEM201 0.0 9.3 0.1 FE A:HEM201 0.2 10.2 0.8 NE2 A:HIS93 1.9 9.8 0.8 ND A:HEM201 1.9 13.5 0.1 C A:CMO204 1.9 11.8 0.8 NA A:HEM201 1.9 10.2 0.8 NB A:HEM201 2.0 9.6 0.8 NA A:HEM201 2.0 8.8 0.1 NC A:HEM201 2.1 9.9 0.1 ND A:HEM201 2.1 12.4 0.8 NE2 A:HIS93 2.1 10.4 0.1 NB A:HEM201 2.1 9.4 0.1 NC A:HEM201 2.1 10.1 0.8 CE1 A:HIS93 2.8 11.9 0.8 C4D A:HEM201 2.9 10.6 0.1 C4A A:HEM201 3.0 11.4 0.8 C1D A:HEM201 3.0 11.4 0.1 C1B A:HEM201 3.0 10.1 0.8 CD2 A:HIS93 3.0 9.4 0.8 C1A A:HEM201 3.0 12.3 0.1 C1A A:HEM201 3.0 10.5 0.8 CE1 A:HIS93 3.0 11.9 0.1 C4B A:HEM201 3.0 9.3 0.8 C4B A:HEM201 3.1 10.0 0.1 C4A A:HEM201 3.1 10.7 0.1 C4C A:HEM201 3.1 11.5 0.1 C4D A:HEM201 3.1 11.9 0.8 C1C A:HEM201 3.1 11.2 0.1 C1B A:HEM201 3.1 11.3 0.1 C1C A:HEM201 3.1 10.1 0.8 C1D A:HEM201 3.1 10.9 0.8 C4C A:HEM201 3.2 10.5 0.8 O A:CMO204 3.2 17.6 0.8 CD2 A:HIS93 3.2 9.9 0.1 CHB A:HEM201 3.3 10.1 0.8 CHA A:HEM201 3.4 12.2 0.1 CHD A:HEM201 3.4 11.0 0.1 CHA A:HEM201 3.4 10.9 0.8 CHC A:HEM201 3.5 11.8 0.1 CHC A:HEM201 3.5 10.1 0.8 CHB A:HEM201 3.5 11.8 0.1 CHD A:HEM201 3.5 12.0 0.8 C A:CMO204 3.6 10.7 0.1 ND1 A:HIS93 4.0 12.4 0.8 CG A:HIS93 4.1 10.7 0.8 ND1 A:HIS93 4.2 12.2 0.1 C3A A:HEM201 4.2 11.2 0.8 C2B A:HEM201 4.2 10.1 0.8 C2A A:HEM201 4.2 10.4 0.8 C2A A:HEM201 4.2 11.0 0.1 C2D A:HEM201 4.2 11.9 0.1 C3D A:HEM201 4.2 12.6 0.1 C3B A:HEM201 4.2 10.5 0.8 C3A A:HEM201 4.2 11.5 0.1 C2C A:HEM201 4.3 10.9 0.1 CG A:HIS93 4.3 10.6 0.1 C3C A:HEM201 4.3 11.9 0.1 C3B A:HEM201 4.3 10.4 0.1 C3D A:HEM201 4.3 12.4 0.8 C2D A:HEM201 4.3 11.4 0.8 C2B A:HEM201 4.3 10.9 0.1 C2C A:HEM201 4.4 11.1 0.8 C3C A:HEM201 4.4 10.9 0.8 O A:CMO204 4.6 15.7 0.1 CG2 A:VAL68 4.6 11.5 0.1 NE2 A:HIS64 4.6 15.1 0.1 NE2 A:HIS64 4.8 17.5 0.8 CD2 A:HIS97 4.8 13.8 0.1 CG2 A:VAL68 4.9 13.9 0.8

T.Barends, I.Schlichting. Influence of Pump Laser Fluence on Ultrafast Dynamics in Myoglobin To Be Published.