Calcium in PDB 8ql2: Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure

The structure of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure, PDB code: 8ql2 was solved by T.Weinert, M.Wranik, H.-P.Seidel, J.Church, M.O.Steinmetz, I.Schapiro, J.Standfuss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	9.49 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.53, 92.58, 83.99, 90, 96.71, 90
R / Rfree (%)	16.2 / 18.1

The structure of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Calcium atom in the Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure (pdb code 8ql2). 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 Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure, PDB code: 8ql2:

Calcium binding site 1 out of 1 in the Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:42.4 occ:1.00 O A:HOH656 2.2 42.0 1.0 OD2 A:ASP39 2.3 40.6 1.0 O A:GLY44 2.4 50.1 1.0 O A:THR41 2.4 68.0 1.0 OE1 A:GLU55 2.5 42.8 1.0 OE2 A:GLU55 2.5 38.2 1.0 OD1 A:ASP39 2.5 51.3 1.0 OG1 A:THR41 2.5 49.5 1.0 CG A:ASP39 2.7 57.4 1.0 CD A:GLU55 2.8 46.9 1.0 HA3 A:GLY45 3.2 74.8 0.0 C A:THR41 3.5 69.4 1.0 C A:GLY44 3.5 60.1 1.0 CB A:THR41 3.5 57.2 1.0 HB A:THR41 3.6 68.6 0.0 H A:GLY44 3.7 68.7 0.0 HE2 A:HIS61 3.7 42.8 0.0 H A:THR41 3.7 76.3 0.0 HZ A:PHE49 3.7 58.9 0.0 CA A:THR41 3.9 56.1 1.0 HD22 A:ASN50 3.9 38.5 0.0 CA A:GLY45 4.1 62.3 1.0 N A:GLY45 4.2 56.7 1.0 N A:THR41 4.2 63.6 1.0 CB A:ASP39 4.2 47.7 1.0 CG A:GLU55 4.3 41.5 1.0 HE1 A:PHE49 4.3 59.4 0.0 O A:HOH609 4.3 54.2 1.0 N A:GLY44 4.4 57.3 1.0 CA A:GLY44 4.5 56.2 1.0 OD2 A:ASP47 4.5 48.1 1.0 HA2 A:GLY45 4.5 74.8 0.0 HA A:ILE42 4.5 78.0 0.0 CZ A:PHE49 4.6 49.1 1.0 NE2 A:HIS61 4.6 35.6 1.0 N A:ILE42 4.6 62.5 1.0 OD1 A:ASN50 4.6 41.6 1.0 HB3 A:ASP39 4.6 57.3 0.0 HG2 A:GLU55 4.7 49.9 0.0 HB2 A:ASP39 4.7 57.3 0.0 HG3 A:GLU55 4.8 49.9 0.0 O A:HOH690 4.8 64.2 1.0 ND2 A:ASN50 4.8 32.1 1.0 HA2 A:GLY44 4.9 67.4 0.0 CG2 A:THR41 4.9 55.0 1.0 CE1 A:PHE49 4.9 49.5 1.0 HA A:THR41 5.0 67.3 0.0

T.Weinert, M.Wranik, H.-P.Seidel, J.Church, M.O.Steinmetz, I.Schapiro, J.Standfuss. Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near-Atomic Resolution To Be Published.