Magnesium in PDB 4cas: Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center

The structure of Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center, PDB code: 4cas was solved by L.C.Johansson, D.Arnlund, G.Katona, T.A.White, A.Barty, D.P.Deponte, R.L.Shoeman, C.Wickstrand, A.Sharma, G.J.Williams, A.Aquila, M.J.Bogan, C.Caleman, J.Davidsson, R.B.Doak, M.Frank, R.Fromme, L.Galli, I.Grotjohann, M.S.Hunter, S.Kassemeyer, R.A.Kirian, C.Kupitz, M.Liang, L.Lomb, E.Malmerberg, A.V.Martin, M.Messerschmidt, K.Nass, L.Redecke, M.M.Seibert, J.Sjohamn, J.Steinbrener, F.Stellato, D.Wang, W.Y.Wahlgren, U.Weierstall, S.Westenhoff, N.A.Zatsepin, S.Boutet, J.C.H.Spence, I.Schlichting, H.N.Chapman, P.Fromme, R.Neutze, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.64 / 3.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.900, 84.800, 384.300, 90.00, 90.00, 90.00
R / Rfree (%)	29.461 / 32.903

The structure of Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center also contains other interesting chemical elements:

Iron

(Fe)

5 atoms

The binding sites of Magnesium atom in the Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center (pdb code 4cas). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center, PDB code: 4cas:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1274 b:41.0 occ:1.00 MG B:BCL1274 0.0 41.0 1.0 NC B:BCL1274 2.0 43.4 1.0 NA B:BCL1274 2.0 42.9 1.0 NB B:BCL1274 2.1 43.9 1.0 ND B:BCL1274 2.1 38.6 1.0 NE2 C:HIS180 2.9 48.8 1.0 C1A B:BCL1274 3.0 40.5 1.0 C4A B:BCL1274 3.0 42.4 1.0 C1C B:BCL1274 3.1 46.2 1.0 C4D B:BCL1274 3.1 37.0 1.0 C4B B:BCL1274 3.1 43.5 1.0 C4C B:BCL1274 3.1 44.5 1.0 C1B B:BCL1274 3.1 45.5 1.0 C1D B:BCL1274 3.1 37.4 1.0 CHC B:BCL1274 3.4 45.4 1.0 CHA B:BCL1274 3.5 37.3 1.0 CHB B:BCL1274 3.5 44.0 1.0 CHD B:BCL1274 3.5 40.2 1.0 CD2 C:HIS180 3.8 46.5 1.0 CE1 C:HIS180 3.9 48.1 1.0 OBB C:BPB1325 4.1 65.3 1.0 C3C B:BCL1274 4.3 47.3 1.0 C3D B:BCL1274 4.3 36.1 1.0 C2A B:BCL1274 4.3 40.6 1.0 C2D B:BCL1274 4.4 36.2 1.0 C3A B:BCL1274 4.4 41.5 1.0 C3B B:BCL1274 4.4 43.3 1.0 C2B B:BCL1274 4.4 43.6 1.0 C2C B:BCL1274 4.4 46.4 1.0 CE2 B:PHE181 4.5 55.6 1.0 CBA B:BCL1274 4.7 43.0 1.0 CBD B:BCL1274 4.9 35.0 1.0 CG C:HIS180 5.0 46.9 1.0

Magnesium binding site 2 out of 4 in the Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1275 b:30.9 occ:1.00 MG B:BCL1275 0.0 30.9 1.0 NA B:BCL1275 2.0 32.5 1.0 NC B:BCL1275 2.0 31.9 1.0 NB B:BCL1275 2.0 30.4 1.0 ND B:BCL1275 2.1 34.3 1.0 NE2 B:HIS173 2.5 39.2 1.0 C4A B:BCL1275 3.0 32.1 1.0 C1A B:BCL1275 3.0 34.6 1.0 C4D B:BCL1275 3.1 35.2 1.0 C4B B:BCL1275 3.1 31.9 1.0 C1C B:BCL1275 3.1 32.2 1.0 C1B B:BCL1275 3.1 30.6 1.0 C4C B:BCL1275 3.1 32.0 1.0 C1D B:BCL1275 3.1 34.2 1.0 CBB C:BCL1324 3.4 44.4 1.0 CD2 B:HIS173 3.4 37.1 1.0 CHB B:BCL1275 3.4 31.3 1.0 CHC B:BCL1275 3.4 32.7 1.0 CAB C:BCL1324 3.4 40.6 1.0 CHA B:BCL1275 3.5 36.7 1.0 CHD B:BCL1275 3.5 33.4 1.0 CE1 B:HIS173 3.5 38.6 1.0 OBB C:BCL1324 3.6 36.7 1.0 C3B C:BCL1324 4.2 38.3 1.0 C3A B:BCL1275 4.3 34.2 1.0 C3D B:BCL1275 4.3 35.7 1.0 C2A B:BCL1275 4.3 34.7 1.0 C2D B:BCL1275 4.3 34.6 1.0 C3C B:BCL1275 4.4 31.0 1.0 C3B B:BCL1275 4.4 31.6 1.0 C2B B:BCL1275 4.4 30.0 1.0 CD1 B:TRP167 4.4 36.2 1.0 C2C B:BCL1275 4.4 31.2 1.0 NE1 B:TRP167 4.5 36.5 1.0 CG B:HIS173 4.6 37.0 1.0 ND1 B:HIS173 4.6 37.9 1.0 C2B C:BCL1324 4.9 38.4 1.0 CBD B:BCL1275 4.9 36.1 1.0

Magnesium binding site 3 out of 4 in the Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1276 b:24.8 occ:1.00 MG B:BCL1276 0.0 24.8 1.0 NA B:BCL1276 2.0 27.5 1.0 NB B:BCL1276 2.0 27.8 1.0 NC B:BCL1276 2.0 25.5 1.0 ND B:BCL1276 2.1 23.7 1.0 NE2 B:HIS153 2.6 40.8 1.0 C1A B:BCL1276 3.0 26.1 1.0 C4A B:BCL1276 3.0 29.3 1.0 C4D B:BCL1276 3.1 22.3 1.0 C4B B:BCL1276 3.1 28.4 1.0 C1B B:BCL1276 3.1 30.0 1.0 C1C B:BCL1276 3.1 25.9 1.0 C4C B:BCL1276 3.1 24.7 1.0 C1D B:BCL1276 3.1 23.9 1.0 CD2 B:HIS153 3.4 39.5 1.0 CHB B:BCL1276 3.4 31.1 1.0 CHA B:BCL1276 3.5 22.9 1.0 CHC B:BCL1276 3.5 26.7 1.0 CHD B:BCL1276 3.5 24.7 1.0 CE1 B:HIS153 3.7 40.8 1.0 OBB B:BPB1277 4.2 34.7 1.0 CE2 C:TYR208 4.3 34.2 1.0 C3D B:BCL1276 4.3 21.8 1.0 C3C B:BCL1276 4.4 24.4 1.0 C2D B:BCL1276 4.4 23.3 1.0 C2A B:BCL1276 4.4 26.5 1.0 C3A B:BCL1276 4.4 27.7 1.0 C3B B:BCL1276 4.4 30.7 1.0 C2B B:BCL1276 4.4 31.6 1.0 C2C B:BCL1276 4.5 24.8 1.0 CG B:HIS153 4.6 39.5 1.0 ND1 B:HIS153 4.7 40.4 1.0 OH C:TYR208 4.8 32.5 1.0 CBA B:BCL1276 4.9 28.4 1.0 C19 B:BPB1277 4.9 29.1 1.0 CBD B:BCL1276 4.9 21.4 1.0 CD2 B:LEU154 4.9 36.1 1.0

Magnesium binding site 4 out of 4 in the Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Serial Femtosecond Crystallography Structure of A Photosynthetic Reaction Center within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1324 b:34.6 occ:1.00 MG C:BCL1324 0.0 34.6 1.0 NC C:BCL1324 2.0 33.4 1.0 NA C:BCL1324 2.0 37.6 1.0 NB C:BCL1324 2.1 37.0 1.0 ND C:BCL1324 2.1 33.6 1.0 NE2 C:HIS200 2.6 43.7 1.0 C1A C:BCL1324 3.0 36.5 1.0 C4A C:BCL1324 3.0 36.7 1.0 C1C C:BCL1324 3.0 33.8 1.0 C4D C:BCL1324 3.0 32.1 1.0 C4B C:BCL1324 3.1 37.9 1.0 C4C C:BCL1324 3.1 33.3 1.0 C1B C:BCL1324 3.1 38.1 1.0 C1D C:BCL1324 3.1 34.0 1.0 CBB B:BCL1275 3.3 33.4 1.0 CHC C:BCL1324 3.4 37.0 1.0 CHA C:BCL1324 3.4 32.6 1.0 CHB C:BCL1324 3.4 38.0 1.0 CD2 C:HIS200 3.5 43.4 1.0 CHD C:BCL1324 3.5 33.7 1.0 CAB B:BCL1275 3.6 32.2 1.0 CE1 C:HIS200 3.6 43.1 1.0 OBB B:BCL1275 3.8 32.0 1.0 C3B B:BCL1275 4.3 31.6 1.0 C3A C:BCL1324 4.3 37.3 1.0 C3D C:BCL1324 4.3 33.1 1.0 C3C C:BCL1324 4.3 33.1 1.0 C2A C:BCL1324 4.3 38.0 1.0 C2D C:BCL1324 4.4 33.9 1.0 C2C C:BCL1324 4.4 33.5 1.0 C3B C:BCL1324 4.4 38.3 1.0 C2B C:BCL1324 4.4 38.4 1.0 CG C:HIS200 4.7 42.8 1.0 ND1 C:HIS200 4.7 43.0 1.0 CBD C:BCL1324 4.9 32.5 1.0

L.C.Johansson, D.Arnlund, G.Katona, T.A.White, A.Barty, D.P.Deponte, R.L.Shoeman, C.Wickstrand, A.Sharma, G.J.Williams, A.Aquila, M.J.Bogan, C.Caleman, J.Davidsson, R.B.Doak, M.Frank, R.Fromme, L.Galli, I.Grotjohann, M.S.Hunter, S.Kassemeyer, R.A.Kirian, C.Kupitz, M.Liang, L.Lomb, E.Malmerberg, A.V.Martin, M.Messerschmidt, K.Nass, L.Redecke, M.M.Seibert, J.Sjohamn, J.Steinbrener, F.Stellato, D.Wang, W.Y.Wahlgren, U.Weierstall, S.Westenhoff, N.A.Zatsepin, S.Boutet, J.C.H.Spence, I.Schlichting, H.N.Chapman, P.Fromme, R.Neutze. Structure of A Photosynthetic Reaction Centre Determined By Serial Femtosecond Crystallography. Nat.Commun. V. 4 2911 2013.
ISSN: ISSN 2041-1723
PubMed: 24352554
DOI: 10.1038/NCOMMS3911