Calcium in PDB 5hqd: Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography

The structure of Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography, PDB code: 5hqd was solved by C.G.Roesser, 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)	80.29 / 2.52
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.707, 92.707, 129.524, 90.00, 90.00, 120.00
R / Rfree (%)	21.9 / 28.8

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

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography (pdb code 5hqd). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography, PDB code: 5hqd:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in the Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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:Ca401 b:14.8 occ:1.00 O A:GLU187 2.3 12.4 1.0 O A:HOH504 2.5 5.6 1.0 OE1 A:GLU190 2.5 10.7 1.0 OE1 A:GLU177 2.6 14.5 1.0 OE2 A:GLU177 2.6 13.9 1.0 OE2 A:GLU190 2.7 11.1 1.0 OD2 A:ASP138 2.7 6.5 1.0 CD A:GLU190 2.9 10.8 1.0 CD A:GLU177 2.9 13.9 1.0 OD1 A:ASP185 2.9 13.2 1.0 OD2 A:ASP185 3.0 13.6 1.0 CG A:ASP185 3.2 13.3 1.0 C A:GLU187 3.4 12.3 1.0 O A:ASP185 3.6 12.1 1.0 CG A:ASP138 3.6 6.5 1.0 O A:HOH506 4.0 9.1 1.0 N A:GLU187 4.1 12.4 1.0 CA A:GLU187 4.2 13.1 1.0 C A:ASP185 4.3 12.5 1.0 CB A:ASP138 4.3 6.4 1.0 O A:HOH578 4.3 8.6 1.0 N A:GLY189 4.4 10.2 1.0 CG A:GLU190 4.4 10.8 1.0 N A:ILE188 4.4 11.3 1.0 OD1 A:ASP138 4.4 6.5 1.0 CG A:GLU177 4.4 13.8 1.0 CA A:ILE188 4.5 10.5 1.0 CB A:ASP185 4.5 13.1 1.0 N A:ASP185 4.5 13.4 1.0 CB A:GLU187 4.7 13.9 1.0 CA A:ASP185 4.7 13.0 1.0 C A:ILE188 4.8 10.2 1.0 C A:TRP186 4.9 12.3 1.0 N A:GLU190 4.9 10.5 1.0 CB A:GLU177 5.0 13.9 1.0

Calcium binding site 2 out of 5 in the Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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:Ca402 b:41.6 occ:0.75 O A:HOH506 2.5 9.1 1.0 O A:ASN183 2.9 15.3 1.0 OE2 A:GLU190 3.1 11.1 1.0 OD2 A:ASP185 3.2 13.6 1.0 CG A:GLU190 3.4 10.8 1.0 OD1 A:ASP191 3.5 15.3 1.0 CD A:GLU190 3.6 10.8 1.0 CB A:ASN183 3.9 18.1 1.0 C A:ASN183 3.9 16.5 1.0 CG A:ASP185 4.0 13.3 1.0 O A:HOH603 4.3 22.1 1.0 CG A:ASP191 4.4 14.8 1.0 OD1 A:ASP185 4.5 13.2 1.0 OD2 A:ASP191 4.5 15.7 1.0 CA A:ASN183 4.6 18.1 1.0 O A:HOH611 4.6 16.2 1.0 OE2 A:GLU177 4.7 13.9 1.0 CB A:GLU190 4.8 11.0 1.0 O A:LYS182 4.8 22.1 1.0 OE1 A:GLU190 4.8 10.7 1.0 CB A:ASP185 4.9 13.1 1.0 N A:PRO184 4.9 15.8 1.0

Calcium binding site 3 out of 5 in the Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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:Ca403 b:13.0 occ:1.00 OD1 A:ASP59 2.1 12.6 1.0 OD1 A:ASP57 2.5 9.3 1.0 O A:HOH647 2.5 24.8 1.0 OD2 A:ASP57 2.6 9.5 1.0 O A:GLN61 2.6 12.4 1.0 CG A:ASP57 2.9 9.4 1.0 CG A:ASP59 3.1 12.9 1.0 OD2 A:ASP59 3.4 13.7 1.0 C A:GLN61 3.9 12.9 1.0 O A:HOH525 4.2 3.3 1.0 N A:ASP59 4.3 12.2 1.0 CB A:ASP57 4.4 9.4 1.0 CB A:ASP59 4.4 12.2 1.0 N A:GLN61 4.5 13.3 1.0 OD2 A:ASP67 4.6 8.7 1.0 O A:HOH723 4.6 16.0 1.0 N A:ALA58 4.6 10.2 1.0 CA A:GLN61 4.7 13.3 1.0 O A:HOH514 4.7 4.2 1.0 CA A:ASP59 4.7 12.3 1.0 N A:ASN60 4.8 12.8 1.0 N A:PHE62 4.8 12.3 1.0 CA A:PHE62 4.9 12.0 1.0 CA A:ASP57 5.0 9.2 1.0 O A:HOH705 5.0 13.4 1.0 CB A:GLN61 5.0 13.7 1.0

Calcium binding site 4 out of 5 in the Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:15.7 occ:1.00 OD1 A:ASP200 2.1 20.9 1.0 O A:ILE197 2.1 27.8 1.0 OG1 A:THR194 2.2 20.6 1.0 O A:THR194 2.4 22.3 1.0 O A:HOH569 2.5 11.1 1.0 O A:TYR193 2.7 18.9 1.0 C A:THR194 3.2 23.0 1.0 CG A:ASP200 3.2 21.9 1.0 CB A:THR194 3.3 21.1 1.0 C A:ILE197 3.3 26.2 1.0 C A:TYR193 3.6 19.0 1.0 CA A:THR194 3.6 21.3 1.0 OD2 A:ASP200 3.7 24.1 1.0 N A:THR194 4.0 20.1 1.0 N A:SER198 4.2 25.0 1.0 CA A:ILE197 4.2 24.5 1.0 CB A:ILE197 4.2 22.8 1.0 CA A:SER198 4.3 23.8 1.0 N A:ASP200 4.3 20.5 1.0 N A:PRO195 4.3 25.6 1.0 N A:ILE197 4.4 26.3 1.0 N A:GLY199 4.5 22.8 1.0 O A:GLU190 4.5 11.6 1.0 CG2 A:THR194 4.5 21.5 1.0 CB A:ASP200 4.5 20.8 1.0 C A:SER198 4.6 22.9 1.0 O A:ASP200 4.6 18.3 1.0 CG2 A:ILE197 4.7 22.1 1.0 CA A:TYR193 4.8 19.0 1.0 CA A:ASP200 4.8 20.2 1.0 C A:ASP200 4.8 18.7 1.0 CB A:TYR193 4.9 19.8 1.0 CA A:PRO195 4.9 27.1 1.0

Calcium binding site 5 out of 5 in the Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Acoustic Injectors For Drop-on-Demand Serial Femtosecond Crystallography within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca405 b:22.6 occ:0.50 OD1 A:ASP213 3.9 21.7 1.0 O A:HOH615 4.3 5.3 1.0 O A:HOH756 4.4 5.3 1.0 O A:HOH576 4.5 5.8 0.5 OD2 A:ASP213 4.6 21.6 1.0 CG A:ASP213 4.6 20.7 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