Iron in PDB 8r8x: Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 5 Mj/CM2 Laser Fluence, 327 Fs Time Delay

The structure of Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 5 Mj/CM2 Laser Fluence, 327 Fs Time Delay, PDB code: 8r8x 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)	9.95 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63, 28.4, 35.3, 90, 107, 90
R / Rfree (%)	19.4 / 21.8

The binding sites of Iron atom in the Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 5 Mj/CM2 Laser Fluence, 327 Fs Time Delay (pdb code 8r8x). 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 5 Mj/CM2 Laser Fluence, 327 Fs Time Delay, PDB code: 8r8x:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 5 Mj/CM2 Laser Fluence, 327 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 5 Mj/CM2 Laser Fluence, 327 Fs Time Delay within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:8.8 occ:0.64 FE A:HEM201 0.0 8.8 0.6 FE A:HEM201 0.1 11.7 0.3 C A:CMO204 1.7 9.1 0.6 ND A:HEM201 1.9 11.0 0.3 NA A:HEM201 2.0 8.4 0.6 NB A:HEM201 2.0 8.7 0.6 NC A:HEM201 2.0 8.6 0.6 NA A:HEM201 2.0 9.0 0.3 ND A:HEM201 2.0 10.7 0.6 NE2 A:HIS93 2.0 8.4 0.6 NC A:HEM201 2.1 8.3 0.3 NE2 A:HIS93 2.1 9.2 0.4 NB A:HEM201 2.1 9.3 0.3 O A:CMO204 2.9 14.6 0.6 C1D A:HEM201 2.9 9.7 0.3 C4D A:HEM201 2.9 10.6 0.3 CE1 A:HIS93 3.0 10.9 0.4 CE1 A:HIS93 3.0 9.7 0.6 C1A A:HEM201 3.0 9.2 0.3 C4B A:HEM201 3.0 8.7 0.6 C1A A:HEM201 3.0 8.8 0.6 C4A A:HEM201 3.0 8.9 0.6 C4C A:HEM201 3.0 9.3 0.6 C1B A:HEM201 3.0 9.3 0.6 C1C A:HEM201 3.0 9.3 0.6 C4B A:HEM201 3.0 8.8 0.3 C4D A:HEM201 3.0 10.6 0.6 C1D A:HEM201 3.0 9.9 0.6 C4C A:HEM201 3.0 9.7 0.3 C4A A:HEM201 3.0 9.5 0.3 CD2 A:HIS93 3.0 7.9 0.6 C1B A:HEM201 3.1 8.7 0.3 C1C A:HEM201 3.1 10.0 0.3 CD2 A:HIS93 3.1 9.0 0.4 CHD A:HEM201 3.4 10.5 0.3 CHC A:HEM201 3.4 8.7 0.6 CHB A:HEM201 3.4 8.5 0.6 CHD A:HEM201 3.4 10.6 0.6 CHA A:HEM201 3.4 11.1 0.6 CHA A:HEM201 3.4 10.8 0.3 CHC A:HEM201 3.5 9.3 0.3 CHB A:HEM201 3.5 8.9 0.3 C A:CMO204 3.6 10.4 0.3 ND1 A:HIS93 4.1 9.9 0.6 ND1 A:HIS93 4.1 10.6 0.4 C2D A:HEM201 4.2 10.5 0.3 CG A:HIS93 4.2 9.0 0.6 C3D A:HEM201 4.2 11.9 0.3 C3C A:HEM201 4.2 8.8 0.6 C3C A:HEM201 4.2 9.0 0.3 C2B A:HEM201 4.2 8.3 0.6 C3B A:HEM201 4.2 9.8 0.6 C2A A:HEM201 4.2 8.5 0.6 C2C A:HEM201 4.2 9.7 0.6 C3A A:HEM201 4.2 9.2 0.6 CG A:HIS93 4.2 9.5 0.4 C2A A:HEM201 4.2 9.6 0.3 C3A A:HEM201 4.2 9.5 0.3 C2C A:HEM201 4.2 9.9 0.3 C2D A:HEM201 4.2 9.9 0.6 C3D A:HEM201 4.2 12.3 0.6 C2B A:HEM201 4.3 8.8 0.3 C3B A:HEM201 4.3 9.8 0.3 NE2 A:HIS64 4.5 17.8 0.6 NE2 A:HIS64 4.5 17.6 0.4 CG2 A:VAL68 4.6 11.8 0.4 CG2 A:VAL68 4.6 11.8 0.6 O A:CMO204 4.7 16.1 0.3

Iron binding site 2 out of 2 in the Multicopy-Refined Carboxymyoglobin Photolysis Time Series at 5 Mj/CM2 Laser Fluence, 327 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 5 Mj/CM2 Laser Fluence, 327 Fs Time Delay within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:11.7 occ:0.35 FE A:HEM201 0.0 11.7 0.3 FE A:HEM201 0.1 8.8 0.6 C A:CMO204 1.8 9.1 0.6 ND A:HEM201 1.9 11.0 0.3 NE2 A:HIS93 1.9 8.4 0.6 NA A:HEM201 1.9 8.4 0.6 NE2 A:HIS93 2.0 9.2 0.4 NA A:HEM201 2.0 9.0 0.3 ND A:HEM201 2.0 10.7 0.6 NB A:HEM201 2.0 8.7 0.6 NC A:HEM201 2.0 8.6 0.6 NB A:HEM201 2.1 9.3 0.3 NC A:HEM201 2.1 8.3 0.3 CE1 A:HIS93 2.9 10.9 0.4 CE1 A:HIS93 2.9 9.7 0.6 C1D A:HEM201 2.9 9.7 0.3 C4D A:HEM201 2.9 10.6 0.3 CD2 A:HIS93 3.0 7.9 0.6 C1A A:HEM201 3.0 9.2 0.3 C1A A:HEM201 3.0 8.8 0.6 C4A A:HEM201 3.0 8.9 0.6 O A:CMO204 3.0 14.6 0.6 C4D A:HEM201 3.0 10.6 0.6 C1B A:HEM201 3.0 9.3 0.6 C1D A:HEM201 3.0 9.9 0.6 C4B A:HEM201 3.0 8.7 0.6 C4A A:HEM201 3.0 9.5 0.3 C4C A:HEM201 3.0 9.3 0.6 CD2 A:HIS93 3.0 9.0 0.4 C4B A:HEM201 3.0 8.8 0.3 C1C A:HEM201 3.0 9.3 0.6 C4C A:HEM201 3.1 9.7 0.3 C1B A:HEM201 3.1 8.7 0.3 C1C A:HEM201 3.1 10.0 0.3 CHA A:HEM201 3.4 11.1 0.6 CHB A:HEM201 3.4 8.5 0.6 CHA A:HEM201 3.4 10.8 0.3 CHD A:HEM201 3.4 10.5 0.3 CHD A:HEM201 3.4 10.6 0.6 CHC A:HEM201 3.4 8.7 0.6 CHB A:HEM201 3.4 8.9 0.3 CHC A:HEM201 3.5 9.3 0.3 C A:CMO204 3.7 10.4 0.3 ND1 A:HIS93 4.0 9.9 0.6 ND1 A:HIS93 4.0 10.6 0.4 CG A:HIS93 4.1 9.0 0.6 CG A:HIS93 4.1 9.5 0.4 C2D A:HEM201 4.2 10.5 0.3 C3D A:HEM201 4.2 11.9 0.3 C2A A:HEM201 4.2 8.5 0.6 C3A A:HEM201 4.2 9.2 0.6 C2A A:HEM201 4.2 9.6 0.3 C3A A:HEM201 4.2 9.5 0.3 C3D A:HEM201 4.2 12.3 0.6 C2B A:HEM201 4.2 8.3 0.6 C2D A:HEM201 4.2 9.9 0.6 C3B A:HEM201 4.2 9.8 0.6 C3C A:HEM201 4.2 8.8 0.6 C3C A:HEM201 4.2 9.0 0.3 C2C A:HEM201 4.3 9.7 0.6 C2B A:HEM201 4.3 8.8 0.3 C2C A:HEM201 4.3 9.9 0.3 C3B A:HEM201 4.3 9.8 0.3 NE2 A:HIS64 4.6 17.8 0.6 NE2 A:HIS64 4.6 17.6 0.4 CG2 A:VAL68 4.7 11.8 0.4 CG2 A:VAL68 4.7 11.8 0.6 O A:CMO204 4.8 16.1 0.3 CD2 A:HIS97 4.9 12.3 0.4 CD2 A:HIS97 4.9 12.7 0.6

T.R.M.Barends, A.Gorel, S.Bhattacharyya, G.Schiro, C.Bacellar, C.Cirelli, J.P.Colletier, L.Foucar, M.L.Grunbein, E.Hartmann, M.Hilpert, J.M.Holton, P.J.M.Johnson, M.Kloos, G.Knopp, B.Marekha, K.Nass, G.Nass Kovacs, D.Ozerov, M.Stricker, M.Weik, R.B.Doak, R.L.Shoeman, C.J.Milne, M.Huix-Rotllant, M.Cammarata, I.Schlichting. Influence of Pump Laser Fluence on Ultrafast Myoglobin Structural Dynamics. Nature V. 626 905 2024.
ISSN: ESSN 1476-4687
PubMed: 38355794
DOI: 10.1038/S41586-024-07032-9