Chlorine in PDB 4tni: Rt Xfel Structure of Photosystem II 500 Ms After the Third Illumination at 4.6 A Resolution

All present enzymatic activity of Rt Xfel Structure of Photosystem II 500 Ms After the Third Illumination at 4.6 A Resolution:
1.10.3.9;

The structure of Rt Xfel Structure of Photosystem II 500 Ms After the Third Illumination at 4.6 A Resolution, PDB code: 4tni was solved by J.Kern, R.Tran, R.Alonso-Mori, S.Koroidov, N.Echols, J.Hattne, M.Ibrahim, S.Gul, H.Laksmono, R.G.Sierra, R.J.Gildea, G.Han, J.Hellmich, B.Lassalle-Kaiser, R.Chatterjee, A.Brewster, C.A.Stan, C.Gloeckner, A.Lampe, D.Difiore, D.Milathianaki, A.R.Fry, M.M.Seibert, J.E.Koglin, E.Gallo, J.Uhlig, D.Sokaras, T.-C.Weng, P.H.Zwart, D.E.Skinner, M.J.Bogan, M.Messerschmidt, P.Glatzel, G.J.Williams, S.Boutet, P.D.Adams, A.Zouni, J.Messinger, N.K.Sauter, U.Bergmann, J.Yano, V.K.Yachandra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.96 / 4.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	132.433, 228.809, 307.918, 90.00, 90.00, 90.00
R / Rfree (%)	27.8 / 28.4

The structure of Rt Xfel Structure of Photosystem II 500 Ms After the Third Illumination at 4.6 A Resolution also contains other interesting chemical elements:

Magnesium	(Mg)	70 atoms
Manganese	(Mn)	8 atoms
Iron	(Fe)	6 atoms
Calcium	(Ca)	6 atoms

The binding sites of Chlorine atom in the Rt Xfel Structure of Photosystem II 500 Ms After the Third Illumination at 4.6 A Resolution (pdb code 4tni). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Rt Xfel Structure of Photosystem II 500 Ms After the Third Illumination at 4.6 A Resolution, PDB code: 4tni:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Rt Xfel Structure of Photosystem II 500 Ms After the Third Illumination at 4.6 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rt Xfel Structure of Photosystem II 500 Ms After the Third Illumination at 4.6 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl403 b:0.8 occ:1.00 NZ D:LYS317 3.5 0.9 1.0 N A:GLU333 3.5 0.4 1.0 ND2 A:ASN181 3.5 0.7 1.0 CA A:HIS332 3.9 1.0 1.0 CB A:HIS332 3.9 0.6 1.0 OD1 A:ASN181 4.0 0.6 1.0 CG A:ASN181 4.2 0.8 1.0 C A:HIS332 4.2 0.1 1.0 CG A:GLU333 4.3 0.9 1.0 CB D:LYS317 4.3 0.3 1.0 CG D:LYS317 4.4 0.3 1.0 CG2 A:VAL185 4.4 0.1 1.0 CD D:LYS317 4.4 0.1 1.0 CA A:GLU333 4.5 0.1 1.0 CD1 D:LEU321 4.5 0.9 1.0 CE D:LYS317 4.6 0.7 1.0 CD2 D:LEU321 4.7 0.0 1.0 CG D:LEU321 4.7 0.1 1.0 O D:LYS317 4.8 0.2 1.0

Chlorine binding site 2 out of 2 in the Rt Xfel Structure of Photosystem II 500 Ms After the Third Illumination at 4.6 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rt Xfel Structure of Photosystem II 500 Ms After the Third Illumination at 4.6 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ a:Cl413 b:0.3 occ:1.00 ND2 a:ASN181 3.5 0.7 1.0 NZ d:LYS317 3.5 0.4 1.0 N a:GLU333 3.6 1.0 1.0 CA a:HIS332 3.9 0.2 1.0 CB a:HIS332 3.9 0.1 1.0 OD1 a:ASN181 4.0 0.8 1.0 CG a:ASN181 4.2 0.5 1.0 CB d:LYS317 4.3 0.6 1.0 C a:HIS332 4.3 1.0 1.0 CG2 a:VAL185 4.4 0.9 1.0 CG a:GLU333 4.4 0.5 1.0 CG d:LYS317 4.4 0.7 1.0 CD1 d:LEU321 4.4 0.0 1.0 CD d:LYS317 4.5 0.3 1.0 CA a:GLU333 4.6 0.5 1.0 CD2 d:LEU321 4.6 0.1 1.0 CE d:LYS317 4.6 0.2 1.0 CG d:LEU321 4.6 0.4 1.0 O d:LYS317 4.7 0.6 1.0

J.Kern, R.Tran, R.Alonso-Mori, S.Koroidov, N.Echols, J.Hattne, M.Ibrahim, S.Gul, H.Laksmono, R.G.Sierra, R.J.Gildea, G.Han, J.Hellmich, B.Lassalle-Kaiser, R.Chatterjee, A.S.Brewster, C.A.Stan, C.Glockner, A.Lampe, D.Difiore, D.Milathianaki, A.R.Fry, M.M.Seibert, J.E.Koglin, E.Gallo, J.Uhlig, D.Sokaras, T.C.Weng, P.H.Zwart, D.E.Skinner, M.J.Bogan, M.Messerschmidt, P.Glatzel, G.J.Williams, S.Boutet, P.D.Adams, A.Zouni, J.Messinger, N.K.Sauter, U.Bergmann, J.Yano, V.K.Yachandra. Taking Snapshots of Photosynthetic Water Oxidation Using Femtosecond X-Ray Diffraction and Spectroscopy. Nat Commun V. 5 4371 2014.
ISSN: ESSN 2041-1723
PubMed: 25006873
DOI: 10.1038/NCOMMS5371