Iron in PDB 8r9d: Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 23 Mj/CM2 Laser Fluence, 399 Fs Time Delay

The structure of Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 23 Mj/CM2 Laser Fluence, 399 Fs Time Delay, PDB code: 8r9d 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 (%)	18.3 / 21.8

The binding sites of Iron atom in the Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 23 Mj/CM2 Laser Fluence, 399 Fs Time Delay (pdb code 8r9d). 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 23 Mj/CM2 Laser Fluence, 399 Fs Time Delay, PDB code: 8r9d:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 23 Mj/CM2 Laser Fluence, 399 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 23 Mj/CM2 Laser Fluence, 399 Fs Time Delay within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:9.1 occ:0.52 FE A:HEM201 0.0 9.1 0.5 FE A:HEM201 0.1 9.1 0.5 C A:CMO204 1.7 10.8 0.5 ND A:HEM201 1.9 11.3 0.5 NB A:HEM201 2.0 8.6 0.5 ND A:HEM201 2.0 11.4 0.5 NC A:HEM201 2.0 9.0 0.5 NC A:HEM201 2.0 9.1 0.5 NA A:HEM201 2.0 9.1 0.5 NA A:HEM201 2.1 9.0 0.5 NB A:HEM201 2.1 8.4 0.5 NE2 A:HIS93 2.1 8.7 0.5 NE2 A:HIS93 2.3 9.4 0.5 C1D A:HEM201 2.9 10.1 0.5 C4D A:HEM201 2.9 11.0 0.5 O A:CMO204 2.9 16.5 0.5 C4C A:HEM201 3.0 9.8 0.5 C4C A:HEM201 3.0 9.5 0.5 C1D A:HEM201 3.0 9.8 0.5 C4D A:HEM201 3.0 10.9 0.5 C4B A:HEM201 3.0 8.2 0.5 C1B A:HEM201 3.0 9.1 0.5 C1C A:HEM201 3.1 9.0 0.5 C4B A:HEM201 3.1 8.7 0.5 C1C A:HEM201 3.1 9.1 0.5 C1A A:HEM201 3.1 9.5 0.5 C4A A:HEM201 3.1 10.4 0.5 C1A A:HEM201 3.1 9.7 0.5 CE1 A:HIS93 3.1 10.8 0.5 C1B A:HEM201 3.1 9.5 0.5 CD2 A:HIS93 3.1 8.4 0.5 C4A A:HEM201 3.1 10.0 0.5 CE1 A:HIS93 3.2 10.6 0.5 CD2 A:HIS93 3.3 8.6 0.5 CHD A:HEM201 3.4 11.0 0.5 CHD A:HEM201 3.4 10.9 0.5 CHA A:HEM201 3.4 10.2 0.5 CHB A:HEM201 3.4 9.0 0.5 CHA A:HEM201 3.4 9.8 0.5 CHC A:HEM201 3.4 9.0 0.5 CHC A:HEM201 3.5 9.8 0.5 C A:CMO204 3.5 12.2 0.5 CHB A:HEM201 3.5 9.3 0.5 C2D A:HEM201 4.2 10.6 0.5 C3D A:HEM201 4.2 11.8 0.5 ND1 A:HIS93 4.2 11.3 0.5 C3C A:HEM201 4.2 10.1 0.5 C2C A:HEM201 4.2 10.2 0.5 C3C A:HEM201 4.2 9.8 0.5 C2D A:HEM201 4.2 10.3 0.5 C3D A:HEM201 4.2 11.3 0.5 C2C A:HEM201 4.3 10.0 0.5 CG A:HIS93 4.3 9.6 0.5 C3B A:HEM201 4.3 9.5 0.5 C2B A:HEM201 4.3 9.1 0.5 C2A A:HEM201 4.3 9.3 0.5 C3A A:HEM201 4.3 10.1 0.5 C2A A:HEM201 4.3 9.6 0.5 C3B A:HEM201 4.3 9.6 0.5 O A:CMO204 4.3 17.9 0.5 C2B A:HEM201 4.3 9.2 0.5 C3A A:HEM201 4.3 10.3 0.5 ND1 A:HIS93 4.4 10.6 0.5 CG A:HIS93 4.4 9.8 0.5 NE2 A:HIS64 4.5 16.2 0.5 NE2 A:HIS64 4.6 16.4 0.5 CG2 A:VAL68 4.7 12.9 0.5 CG2 A:VAL68 4.7 12.5 0.5

Iron binding site 2 out of 2 in the Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 23 Mj/CM2 Laser Fluence, 399 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 23 Mj/CM2 Laser Fluence, 399 Fs Time Delay within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:9.1 occ:0.48 FE A:HEM201 0.0 9.1 0.5 FE A:HEM201 0.1 9.1 0.5 C A:CMO204 1.9 10.8 0.5 ND A:HEM201 1.9 11.3 0.5 NA A:HEM201 2.0 9.1 0.5 NB A:HEM201 2.0 8.6 0.5 NE2 A:HIS93 2.0 8.7 0.5 NA A:HEM201 2.0 9.0 0.5 ND A:HEM201 2.0 11.4 0.5 NB A:HEM201 2.1 8.4 0.5 NC A:HEM201 2.1 9.1 0.5 NC A:HEM201 2.1 9.0 0.5 NE2 A:HIS93 2.2 9.4 0.5 CE1 A:HIS93 2.9 10.8 0.5 C4D A:HEM201 2.9 11.0 0.5 C1D A:HEM201 2.9 10.1 0.5 C4A A:HEM201 3.0 10.4 0.5 C1B A:HEM201 3.0 9.1 0.5 C1A A:HEM201 3.0 9.5 0.5 C1A A:HEM201 3.0 9.7 0.5 CD2 A:HIS93 3.0 8.4 0.5 C4B A:HEM201 3.0 8.2 0.5 C1B A:HEM201 3.0 9.5 0.5 C4B A:HEM201 3.0 8.7 0.5 O A:CMO204 3.1 16.5 0.5 C4D A:HEM201 3.1 10.9 0.5 CE1 A:HIS93 3.1 10.6 0.5 C4C A:HEM201 3.1 9.8 0.5 C4A A:HEM201 3.1 10.0 0.5 C1D A:HEM201 3.1 9.8 0.5 C1C A:HEM201 3.1 9.0 0.5 C4C A:HEM201 3.1 9.5 0.5 C1C A:HEM201 3.1 9.1 0.5 CD2 A:HIS93 3.2 8.6 0.5 CHB A:HEM201 3.4 9.0 0.5 CHA A:HEM201 3.4 10.2 0.5 CHA A:HEM201 3.4 9.8 0.5 CHB A:HEM201 3.4 9.3 0.5 CHD A:HEM201 3.4 11.0 0.5 CHC A:HEM201 3.5 9.0 0.5 CHD A:HEM201 3.5 10.9 0.5 CHC A:HEM201 3.5 9.8 0.5 C A:CMO204 3.6 12.2 0.5 ND1 A:HIS93 4.1 11.3 0.5 CG A:HIS93 4.1 9.6 0.5 C3D A:HEM201 4.2 11.8 0.5 C2D A:HEM201 4.2 10.6 0.5 ND1 A:HIS93 4.2 10.6 0.5 C3A A:HEM201 4.2 10.1 0.5 C2B A:HEM201 4.2 9.1 0.5 C2A A:HEM201 4.2 9.3 0.5 C3B A:HEM201 4.2 9.5 0.5 C2A A:HEM201 4.2 9.6 0.5 C3A A:HEM201 4.3 10.3 0.5 C2B A:HEM201 4.3 9.2 0.5 C2C A:HEM201 4.3 10.2 0.5 C3C A:HEM201 4.3 10.1 0.5 C3B A:HEM201 4.3 9.6 0.5 C3D A:HEM201 4.3 11.3 0.5 C2D A:HEM201 4.3 10.3 0.5 C3C A:HEM201 4.3 9.8 0.5 CG A:HIS93 4.3 9.8 0.5 C2C A:HEM201 4.3 10.0 0.5 O A:CMO204 4.4 17.9 0.5 NE2 A:HIS64 4.6 16.2 0.5 NE2 A:HIS64 4.7 16.4 0.5 CG2 A:VAL68 4.8 12.9 0.5 CG2 A:VAL68 4.8 12.5 0.5

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