Iron in PDB 8puq: Methemoglobin Structure From Serial Synchrotron Crystallography with Fixed Target

The structure of Methemoglobin Structure From Serial Synchrotron Crystallography with Fixed Target, PDB code: 8puq was solved by M.Bjelcic, K.Sigfridsson Clauss, O.Aurelius, M.Milas, J.Nan, T.Ursby, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.55 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	108.53, 63.08, 54.69, 90, 111.02, 90
R / Rfree (%)	12.5 / 17.4

The binding sites of Iron atom in the Methemoglobin Structure From Serial Synchrotron Crystallography with Fixed Target (pdb code 8puq). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Methemoglobin Structure From Serial Synchrotron Crystallography with Fixed Target, PDB code: 8puq:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Methemoglobin Structure From Serial Synchrotron Crystallography with Fixed Target


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Methemoglobin Structure From Serial Synchrotron Crystallography with Fixed Target within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:54.8 occ:1.00 FE A:HEM201 0.0 54.8 1.0 HE2 A:HIS87 1.2 54.4 1.0 ND A:HEM201 2.0 60.1 1.0 NA A:HEM201 2.0 56.0 1.0 NB A:HEM201 2.1 54.5 1.0 NC A:HEM201 2.1 55.1 1.0 NE2 A:HIS87 2.1 54.8 1.0 O A:HOH304 2.2 58.9 1.0 C1D A:HEM201 3.0 54.0 1.0 C4D A:HEM201 3.0 56.4 1.0 C4B A:HEM201 3.0 52.2 1.0 C1A A:HEM201 3.0 55.5 1.0 C1B A:HEM201 3.0 56.8 1.0 C4A A:HEM201 3.0 57.1 1.0 C4C A:HEM201 3.0 51.1 1.0 C1C A:HEM201 3.1 51.2 1.0 CE1 A:HIS87 3.1 56.4 1.0 CD2 A:HIS87 3.2 55.4 1.0 HE1 A:HIS87 3.3 55.7 1.0 HD2 A:HIS87 3.3 53.7 1.0 CHD A:HEM201 3.4 54.9 1.0 CHC A:HEM201 3.4 54.2 1.0 CHA A:HEM201 3.4 57.0 1.0 CHB A:HEM201 3.4 52.6 1.0 HE2 A:HIS58 3.4 30.0 0.0 NE2 A:HIS58 4.2 57.7 1.0 C3A A:HEM201 4.2 59.4 1.0 ND1 A:HIS87 4.2 54.3 1.0 C2A A:HEM201 4.2 58.9 1.0 C2C A:HEM201 4.2 51.9 1.0 C2B A:HEM201 4.3 54.9 1.0 C3C A:HEM201 4.3 50.2 1.0 CG A:HIS87 4.3 51.5 1.0 C2D A:HEM201 4.3 56.3 1.0 C3B A:HEM201 4.3 48.1 1.0 C3D A:HEM201 4.3 54.6 1.0 HHD A:HEM201 4.3 54.2 1.0 HHC A:HEM201 4.3 52.5 1.0 HHA A:HEM201 4.4 57.9 1.0 HG23 A:VAL62 4.4 58.5 1.0 HHB A:HEM201 4.4 55.0 1.0 HE1 A:HIS58 4.4 60.9 1.0 CE1 A:HIS58 4.7 62.5 1.0 HZ A:PHE43 4.8 54.7 1.0

Iron binding site 2 out of 2 in the Methemoglobin Structure From Serial Synchrotron Crystallography with Fixed Target


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Methemoglobin Structure From Serial Synchrotron Crystallography with Fixed Target within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:58.5 occ:1.00 FE B:HEM201 0.0 58.5 1.0 HE2 B:HIS92 1.3 61.8 1.0 ND B:HEM201 2.0 62.6 1.0 NA B:HEM201 2.0 57.2 1.0 NC B:HEM201 2.1 57.0 1.0 NB B:HEM201 2.1 57.7 1.0 NE2 B:HIS92 2.1 62.6 1.0 O B:HOH308 2.2 62.8 1.0 C4D B:HEM201 3.0 61.5 1.0 C1D B:HEM201 3.0 56.0 1.0 C1B B:HEM201 3.0 57.6 1.0 C4C B:HEM201 3.0 57.1 1.0 C4A B:HEM201 3.0 59.3 1.0 C1A B:HEM201 3.0 62.8 1.0 C1C B:HEM201 3.1 58.7 1.0 C4B B:HEM201 3.1 55.6 1.0 CE1 B:HIS92 3.1 63.2 1.0 CD2 B:HIS92 3.2 64.4 1.0 HE2 B:HIS63 3.3 30.0 0.0 HE1 B:HIS92 3.3 64.5 1.0 HD2 B:HIS92 3.3 63.1 1.0 CHB B:HEM201 3.3 57.5 1.0 CHD B:HEM201 3.4 56.8 1.0 CHA B:HEM201 3.4 57.8 1.0 CHC B:HEM201 3.5 57.2 1.0 HG23 B:VAL67 3.8 59.9 1.0 NE2 B:HIS63 4.1 60.3 1.0 C3A B:HEM201 4.2 64.3 1.0 C2A B:HEM201 4.2 62.5 1.0 C3C B:HEM201 4.3 55.6 1.0 C2B B:HEM201 4.3 59.3 1.0 ND1 B:HIS92 4.3 69.3 1.0 C3D B:HEM201 4.3 61.0 1.0 C2D B:HEM201 4.3 62.0 1.0 C2C B:HEM201 4.3 56.9 1.0 CG B:HIS92 4.3 64.0 1.0 HHB B:HEM201 4.3 58.4 1.0 HHD B:HEM201 4.3 57.4 1.0 HHA B:HEM201 4.4 61.4 1.0 C3B B:HEM201 4.4 62.7 1.0 HHC B:HEM201 4.4 56.8 1.0 CG2 B:VAL67 4.6 60.7 1.0 HE1 B:HIS63 4.6 66.1 1.0 HG21 B:VAL67 4.7 58.9 1.0 HD12 B:LEU96 4.7 65.8 1.0 CE1 B:HIS63 4.8 69.9 1.0 HZ B:PHE42 4.8 62.5 1.0 HD13 B:LEU96 4.9 67.0 1.0 HG22 B:VAL67 4.9 60.0 1.0 HD11 B:LEU96 5.0 67.1 1.0

M.Bjelcic, K.Sigfridsson Clauss, O.Aurelius, M.Milas, J.Nan, T.Ursby. Anaerobic Fixed-Target Serial Crystallography Using Sandwiched Silicon Nitride Membranes Acta Crystallogr.,Sect.D 2023.
ISSN: ESSN 1399-0047
DOI: 10.1107/S205979832300880X