Calcium in PDB 3pcq: Femtosecond X-Ray Protein Nanocrystallography

The structure of Femtosecond X-Ray Protein Nanocrystallography, PDB code: 3pcq was solved by H.N.Chapman, P.Fromme, A.Barty, T.A.White, R.A.Kirian, A.Aquila, M.S.Hunter, J.Schulz, D.P.Deponte, U.Weierstall, R.B.Doak, F.R.N.C.Maia, A.V.Martin, I.Schlichting, L.Lomb, N.Coppola, R.L.Shoeman, S.W.Epp, R.Hartmann, D.Rolles, A.Rudenko, L.Foucar, N.Kimmel, G.Weidenspointner, P.Holl, M.Liang, M.Barthelmess, C.Caleman, S.Boutet, M.J.Bogan, J.Krzywinski, C.Bostedt, S.Bajt, L.Gumprecht, B.Rudek, B.Erk, C.Schmidt, A.Homke, C.Reich, D.Pietschner, L.Struder, G.Hauser, H.Gorke, J.Ullrich, S.Herrmann, G.Schaller, F.Schopper, H.Soltau, K.-U.Kuhnel, M.Messerschmidt, J.D.Bozek, S.P.Hau-Riege, M.Frank, C.Y.Hampton, R.Sierra, D.Starodub, G.J.Williams, J.Hajdu, N.Timneanu, M.M.Seibert, J.Andreasson, A.Rocker, O.Jonsson, M.Svenda, S.Stern, K.Nass, R.Andritschke, C.-D.Schroter, F.Krasniqi, M.Bott, K.E.Schmidt, X.Wang, I.Grotjohann, J.M.Holton, T.R.M.Barends, R.Neutze, S.Marchesini, R.Fromme, S.Schorb, D.Rupp, M.Adolph, T.Gorkhover, I.Andersson, H.Hirsemann, G.Potdevin, H.Graafsma, B.Nilsson, J.C.H.Spence, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.12 / 8.98
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	281.000, 281.000, 165.200, 90.00, 90.00, 120.00
R / Rfree (%)	25.2 / 23.2

The structure of Femtosecond X-Ray Protein Nanocrystallography also contains other interesting chemical elements:

Magnesium	(Mg)	96 atoms
Iron	(Fe)	12 atoms

The binding sites of Calcium atom in the Femtosecond X-Ray Protein Nanocrystallography (pdb code 3pcq). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Femtosecond X-Ray Protein Nanocrystallography, PDB code: 3pcq:

Calcium binding site 1 out of 1 in the Femtosecond X-Ray Protein Nanocrystallography


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Femtosecond X-Ray Protein Nanocrystallography within 5.0Å range: probe atom residue distance (Å) B Occ L:Ca1001 b:27.8 occ:1.00 O L:PRO67 2.3 27.4 1.0 O L:HOH1122 2.3 33.3 1.0 O L:HOH1121 2.3 18.5 1.0 O A:HOH950 2.5 20.1 1.0 OD1 L:ASP70 2.6 32.6 1.0 O A:HOH951 2.7 23.4 1.0 C L:PRO67 3.5 26.4 1.0 CG L:ASP70 3.5 34.3 1.0 OD2 L:ASP70 3.7 34.9 1.0 CA L:PRO67 4.2 26.5 1.0 NE2 A:GLN472 4.5 26.1 1.0 N L:LEU68 4.5 26.0 1.0 OD1 A:ASP473 4.5 25.5 1.0 CA L:LEU68 4.6 24.7 1.0 CB L:PRO67 4.7 26.9 1.0 OD2 A:ASP473 4.8 28.9 1.0 CB L:ASP70 4.9 30.8 1.0

H.N.Chapman, P.Fromme, A.Barty, T.A.White, R.A.Kirian, A.Aquila, M.S.Hunter, J.Schulz, D.P.Deponte, U.Weierstall, R.B.Doak, F.R.Maia, A.V.Martin, I.Schlichting, L.Lomb, N.Coppola, R.L.Shoeman, S.W.Epp, R.Hartmann, D.Rolles, A.Rudenko, L.Foucar, N.Kimmel, G.Weidenspointner, P.Holl, M.Liang, M.Barthelmess, C.Caleman, S.Boutet, M.J.Bogan, J.Krzywinski, C.Bostedt, S.Bajt, L.Gumprecht, B.Rudek, B.Erk, C.Schmidt, A.Homke, C.Reich, D.Pietschner, L.Struder, G.Hauser, H.Gorke, J.Ullrich, S.Herrmann, G.Schaller, F.Schopper, H.Soltau, K.U.Kuhnel, M.Messerschmidt, J.D.Bozek, S.P.Hau-Riege, M.Frank, C.Y.Hampton, R.G.Sierra, D.Starodub, G.J.Williams, J.Hajdu, N.Timneanu, M.M.Seibert, J.Andreasson, A.Rocker, O.Jonsson, M.Svenda, S.Stern, K.Nass, R.Andritschke, C.D.Schroter, F.Krasniqi, M.Bott, K.E.Schmidt, X.Wang, I.Grotjohann, J.M.Holton, T.R.Barends, R.Neutze, S.Marchesini, R.Fromme, S.Schorb, D.Rupp, M.Adolph, T.Gorkhover, I.Andersson, H.Hirsemann, G.Potdevin, H.Graafsma, B.Nilsson, J.C.Spence. Femtosecond X-Ray Protein Nanocrystallography. Nature V. 470 73 2011.
ISSN: ISSN 0028-0836
PubMed: 21293373
DOI: 10.1038/NATURE09750