Iron in PDB 5hl4: Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography

The structure of Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography, PDB code: 5hl4 was solved by C.G.Roessler, R.Agarwal, M.Allaire, R.Alonso-Mori, B.Andi, J.F.R.Bachega, M.Bommer, A.S.Brewster, M.C.Browne, R.Chatterjee, E.Cho, A.E.Cohen, M.Cowan, S.Datwani, V.L.Davidson, J.Defever, B.Eaton, R.Ellson, Y.Feng, L.P.Ghislain, J.M.Glownia, G.Han, J.Hattne, J.Hellmich, A.Heroux, M.Ibrahim, J.Kern, A.Kuczewski, H.T.Lemke, P.Liu, L.Majlof, W.M.Mcclintock, S.Myers, S.Nelsen, J.Olechno, A.M.Orville, N.K.Sauter, A.S.Soares, M.S.Soltis, H.Song, R.G.Stearns, R.Tran, Y.Tsai, M.Uervirojnangkoorn, C.M.Wilmot, V.Yachandra, J.Yano, E.T.Yukl, D.Zhu, A.Zouni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	90.04 / 2.20
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	98.427, 98.427, 180.087, 90.00, 90.00, 120.00
R / Rfree (%)	26.9 / 33

The structure of Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography also contains other interesting chemical elements:

Cobalt

(Co)

1 atom

The binding sites of Iron atom in the Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography (pdb code 5hl4). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography, PDB code: 5hl4:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:17.8 occ:1.00 FE1 A:FES501 0.0 17.8 1.0 ND1 A:HIS109 2.0 13.1 1.0 S1 A:FES501 2.2 18.2 1.0 S2 A:FES501 2.2 16.9 1.0 ND1 A:HIS88 2.4 17.2 1.0 CG A:HIS109 2.8 13.6 1.0 FE2 A:FES501 2.8 20.0 1.0 CB A:HIS109 3.0 14.6 1.0 CE1 A:HIS109 3.1 13.2 1.0 CE1 A:HIS88 3.3 17.4 1.0 CG A:HIS88 3.4 17.5 1.0 CB A:HIS88 3.7 16.9 1.0 N A:HIS109 3.7 15.5 1.0 CA A:HIS109 3.9 15.5 1.0 CD2 A:HIS109 4.0 13.4 1.0 CB A:TYR108 4.0 16.4 1.0 NE2 A:HIS109 4.1 13.6 1.0 SG A:CYS86 4.4 12.7 1.0 CG A:TYR108 4.5 16.5 1.0 NE2 A:HIS88 4.5 18.4 1.0 C A:TYR108 4.5 15.6 1.0 SG A:CYS106 4.5 19.6 1.0 CD2 A:HIS88 4.5 18.7 1.0 CD2 A:TYR108 4.6 16.7 1.0 N A:ARG89 4.6 16.6 1.0 C A:HIS109 4.7 15.8 1.0 CD1 A:TRP111 4.8 20.5 1.0 CA A:TYR108 4.9 15.8 1.0 NE1 A:TRP111 4.9 20.9 1.0

Iron binding site 2 out of 3 in the Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:20.0 occ:1.00 FE2 A:FES501 0.0 20.0 1.0 S2 A:FES501 2.2 16.9 1.0 SG A:CYS86 2.2 12.7 1.0 S1 A:FES501 2.2 18.2 1.0 SG A:CYS106 2.3 19.6 1.0 FE1 A:FES501 2.8 17.8 1.0 CB A:CYS86 2.9 15.0 1.0 CB A:CYS106 3.3 17.9 1.0 O A:HOH632 3.8 24.3 1.0 CB A:HIS88 4.1 16.9 1.0 CA A:CYS86 4.4 15.7 1.0 CB A:TYR108 4.4 16.4 1.0 CB A:SER91 4.5 14.6 1.0 ND1 A:HIS109 4.5 13.1 1.0 ND1 A:HIS88 4.5 17.2 1.0 N A:HIS109 4.6 15.5 1.0 N A:ARG89 4.7 16.6 1.0 CA A:CYS106 4.7 17.8 1.0 N A:SER91 4.7 15.7 1.0 CG A:HIS88 4.8 17.5 1.0 CB A:TRP111 4.8 20.3 1.0 C A:CYS86 4.8 17.3 1.0 N A:HIS88 4.9 17.3 1.0

Iron binding site 3 out of 3 in the Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:52.7 occ:1.00 OD1 A:ASP360 2.1 18.0 1.0 O A:HOH696 2.3 38.9 1.0 NE2 A:HIS209 2.8 48.0 1.0 NE2 A:HIS204 2.8 54.2 1.0 CG A:ASP360 3.0 17.7 1.0 OD2 A:ASP360 3.2 19.5 1.0 CD2 A:HIS209 3.4 48.5 1.0 CE1 A:HIS204 3.6 53.0 1.0 CE1 A:HIS209 3.7 47.7 1.0 ND2 A:ASN198 3.7 16.0 1.0 CD2 A:HIS204 3.9 54.9 1.0 CB A:ASP360 4.4 17.9 1.0 CG A:ASN198 4.5 16.0 1.0 CG A:HIS209 4.5 48.6 1.0 SG A:CYS205 4.6 55.8 1.0 O A:ASN198 4.6 17.1 1.0 ND1 A:HIS209 4.6 48.6 1.0 CG2 A:THR356 4.7 12.9 1.0 ND1 A:HIS204 4.8 54.3 1.0 OD1 A:ASN198 4.8 16.4 1.0 CG A:HIS204 5.0 53.6 1.0

C.G.Roessler, R.Agarwal, M.Allaire, R.Alonso-Mori, B.Andi, J.F.Bachega, M.Bommer, A.S.Brewster, M.C.Browne, R.Chatterjee, E.Cho, A.E.Cohen, M.Cowan, S.Datwani, V.L.Davidson, J.Defever, B.Eaton, R.Ellson, Y.Feng, L.P.Ghislain, J.M.Glownia, G.Han, J.Hattne, J.Hellmich, A.Heroux, M.Ibrahim, J.Kern, A.Kuczewski, H.T.Lemke, P.Liu, L.Majlof, W.M.Mcclintock, S.Myers, S.Nelsen, J.Olechno, A.M.Orville, N.K.Sauter, A.S.Soares, S.M.Soltis, H.Song, R.G.Stearns, R.Tran, Y.Tsai, M.Uervirojnangkoorn, C.M.Wilmot, V.Yachandra, J.Yano, E.T.Yukl, D.Zhu, A.Zouni. Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography. Structure V. 24 631 2016.
ISSN: ISSN 0969-2126
PubMed: 26996959
DOI: 10.1016/J.STR.2016.02.007