Iron in PDB 8ra3: Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 101 Mj/CM2 Laser Fluence, 462 Fs Time Delay

The structure of Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 101 Mj/CM2 Laser Fluence, 462 Fs Time Delay, PDB code: 8ra3 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 (%)	18.6 / 21.7

The binding sites of Iron atom in the Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 101 Mj/CM2 Laser Fluence, 462 Fs Time Delay (pdb code 8ra3). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 101 Mj/CM2 Laser Fluence, 462 Fs Time Delay, PDB code: 8ra3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 101 Mj/CM2 Laser Fluence, 462 Fs Time Delay


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 101 Mj/CM2 Laser Fluence, 462 Fs Time Delay within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:10.5 occ:0.22 FE A:HEM201 0.0 10.5 0.2 FE A:HEM201 0.2 11.6 0.8 C A:CMO204 1.7 12.2 0.2 ND A:HEM201 1.9 13.1 0.8 NB A:HEM201 2.0 10.0 0.2 ND A:HEM201 2.0 12.8 0.2 NC A:HEM201 2.0 10.8 0.8 NC A:HEM201 2.0 10.5 0.2 NA A:HEM201 2.0 10.5 0.2 NA A:HEM201 2.1 10.9 0.8 NE2 A:HIS93 2.1 10.1 0.2 NB A:HEM201 2.1 10.3 0.8 NE2 A:HIS93 2.3 10.5 0.8 C1D A:HEM201 2.9 11.9 0.8 O A:CMO204 2.9 17.9 0.2 C4D A:HEM201 2.9 12.7 0.8 C4C A:HEM201 3.0 11.0 0.8 C4C A:HEM201 3.0 10.9 0.2 C1D A:HEM201 3.0 11.2 0.2 C4D A:HEM201 3.0 12.3 0.2 C4B A:HEM201 3.0 9.6 0.2 C1B A:HEM201 3.0 10.5 0.2 C1A A:HEM201 3.0 11.0 0.8 C1C A:HEM201 3.1 10.4 0.2 C1A A:HEM201 3.1 10.9 0.2 C4A A:HEM201 3.1 11.8 0.2 CE1 A:HIS93 3.1 12.2 0.2 C1C A:HEM201 3.1 10.8 0.8 C4B A:HEM201 3.1 10.3 0.8 C1B A:HEM201 3.1 10.7 0.8 CD2 A:HIS93 3.1 9.8 0.2 C4A A:HEM201 3.2 11.2 0.8 CE1 A:HIS93 3.3 12.4 0.8 CHD A:HEM201 3.3 12.4 0.8 CD2 A:HIS93 3.3 10.2 0.8 CHD A:HEM201 3.4 12.3 0.2 CHA A:HEM201 3.4 11.5 0.8 CHB A:HEM201 3.4 10.4 0.2 CHA A:HEM201 3.4 11.2 0.2 CHC A:HEM201 3.4 10.4 0.2 CHC A:HEM201 3.5 10.8 0.8 CHB A:HEM201 3.5 10.7 0.8 C A:CMO204 3.8 13.7 0.8 C2D A:HEM201 4.1 11.8 0.8 C3D A:HEM201 4.2 13.3 0.8 ND1 A:HIS93 4.2 12.7 0.2 C3C A:HEM201 4.2 11.3 0.8 C3C A:HEM201 4.2 11.2 0.2 C2C A:HEM201 4.2 11.7 0.8 C2D A:HEM201 4.2 11.7 0.2 C3D A:HEM201 4.2 12.7 0.2 C2C A:HEM201 4.3 11.4 0.2 CG A:HIS93 4.3 11.0 0.2 C3B A:HEM201 4.3 10.9 0.2 C2B A:HEM201 4.3 10.5 0.2 C2A A:HEM201 4.3 10.7 0.2 C3A A:HEM201 4.3 11.5 0.2 C2A A:HEM201 4.3 11.0 0.8 C3A A:HEM201 4.3 11.5 0.8 C2B A:HEM201 4.3 11.1 0.8 C3B A:HEM201 4.4 11.3 0.8 ND1 A:HIS93 4.4 12.4 0.8 CG A:HIS93 4.5 11.4 0.8 O A:CMO204 4.5 18.9 0.8 NE2 A:HIS64 4.6 17.4 0.8 NE2 A:HIS64 4.6 17.9 0.2 CG2 A:VAL68 4.7 14.1 0.8 CG2 A:VAL68 4.7 14.3 0.2

Iron binding site 2 out of 2 in the Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 101 Mj/CM2 Laser Fluence, 462 Fs Time Delay


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 101 Mj/CM2 Laser Fluence, 462 Fs Time Delay within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:11.6 occ:0.78 FE A:HEM201 0.0 11.6 0.8 FE A:HEM201 0.2 10.5 0.2 C A:CMO204 1.9 12.2 0.2 ND A:HEM201 1.9 13.1 0.8 NB A:HEM201 2.0 10.0 0.2 NA A:HEM201 2.0 10.5 0.2 NE2 A:HIS93 2.0 10.1 0.2 NA A:HEM201 2.0 10.9 0.8 ND A:HEM201 2.1 12.8 0.2 NC A:HEM201 2.1 10.5 0.2 NC A:HEM201 2.1 10.8 0.8 NB A:HEM201 2.1 10.3 0.8 NE2 A:HIS93 2.2 10.5 0.8 CE1 A:HIS93 2.9 12.2 0.2 C1D A:HEM201 3.0 11.9 0.8 C4D A:HEM201 3.0 12.7 0.8 C1B A:HEM201 3.0 10.5 0.2 C4A A:HEM201 3.0 11.8 0.2 C4B A:HEM201 3.0 9.6 0.2 C1A A:HEM201 3.0 11.0 0.8 C1A A:HEM201 3.0 10.9 0.2 CD2 A:HIS93 3.0 9.8 0.2 C1B A:HEM201 3.1 10.7 0.8 C4C A:HEM201 3.1 11.0 0.8 O A:CMO204 3.1 17.9 0.2 C4B A:HEM201 3.1 10.3 0.8 C4D A:HEM201 3.1 12.3 0.2 C4A A:HEM201 3.1 11.2 0.8 C1C A:HEM201 3.1 10.4 0.2 C1D A:HEM201 3.1 11.2 0.2 C4C A:HEM201 3.1 10.9 0.2 CE1 A:HIS93 3.1 12.4 0.8 C1C A:HEM201 3.1 10.8 0.8 CD2 A:HIS93 3.2 10.2 0.8 CHB A:HEM201 3.3 10.4 0.2 CHD A:HEM201 3.4 12.4 0.8 CHA A:HEM201 3.4 11.5 0.8 CHA A:HEM201 3.4 11.2 0.2 CHC A:HEM201 3.4 10.4 0.2 CHB A:HEM201 3.5 10.7 0.8 CHD A:HEM201 3.5 12.3 0.2 CHC A:HEM201 3.5 10.8 0.8 C A:CMO204 3.9 13.7 0.8 ND1 A:HIS93 4.0 12.7 0.2 CG A:HIS93 4.1 11.0 0.2 C2B A:HEM201 4.2 10.5 0.2 C3A A:HEM201 4.2 11.5 0.2 C3B A:HEM201 4.2 10.9 0.2 C2D A:HEM201 4.2 11.8 0.8 C2A A:HEM201 4.2 10.7 0.2 C3D A:HEM201 4.2 13.3 0.8 C2A A:HEM201 4.2 11.0 0.8 ND1 A:HIS93 4.2 12.4 0.8 C3A A:HEM201 4.3 11.5 0.8 C2B A:HEM201 4.3 11.1 0.8 C3C A:HEM201 4.3 11.3 0.8 C2C A:HEM201 4.3 11.7 0.8 C3D A:HEM201 4.3 12.7 0.2 C2D A:HEM201 4.3 11.7 0.2 C3C A:HEM201 4.3 11.2 0.2 C2C A:HEM201 4.3 11.4 0.2 C3B A:HEM201 4.3 11.3 0.8 CG A:HIS93 4.3 11.4 0.8 O A:CMO204 4.6 18.9 0.8 NE2 A:HIS64 4.7 17.4 0.8 NE2 A:HIS64 4.7 17.9 0.2 CG2 A:VAL68 4.8 14.1 0.8 CG2 A:VAL68 4.8 14.3 0.2

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