Fluorine in PDB 8a2p: Room-Temperature Structure of the Stabilised A2A-LUAA47070 Complex Determined By Synchrotron Serial Crystallography

The structure of Room-Temperature Structure of the Stabilised A2A-LUAA47070 Complex Determined By Synchrotron Serial Crystallography, PDB code: 8a2p was solved by I.Moraes, T.O.C.Kwan, D.Axford, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	90.92 / 3.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	40.437, 181.839, 144.638, 90, 90, 90
R / Rfree (%)	20.1 / 24.7

The structure of Room-Temperature Structure of the Stabilised A2A-LUAA47070 Complex Determined By Synchrotron Serial Crystallography also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Room-Temperature Structure of the Stabilised A2A-LUAA47070 Complex Determined By Synchrotron Serial Crystallography (pdb code 8a2p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Room-Temperature Structure of the Stabilised A2A-LUAA47070 Complex Determined By Synchrotron Serial Crystallography, PDB code: 8a2p:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Room-Temperature Structure of the Stabilised A2A-LUAA47070 Complex Determined By Synchrotron Serial Crystallography


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Room-Temperature Structure of the Stabilised A2A-LUAA47070 Complex Determined By Synchrotron Serial Crystallography within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:96.6 occ:1.00 F11 A:9Y21201 0.0 96.6 1.0 C10 A:9Y21201 1.4 96.0 1.0 C12 A:9Y21201 2.4 93.6 1.0 C09 A:9Y21201 2.4 98.1 1.0 O07 A:9Y21201 2.8 96.6 1.0 N08 A:9Y21201 2.8 97.8 1.0 C06 A:9Y21201 3.0 98.6 1.0 O A:HOH1301 3.5 99.2 1.0 CE A:MET270 3.6 93.2 1.0 C13 A:9Y21201 3.7 92.3 1.0 C15 A:9Y21201 3.7 98.7 1.0 C03 A:9Y21201 4.0 98.3 1.0 CB A:PHE168 4.0 90.2 1.0 CD1 A:ILE274 4.1 79.1 1.0 C14 A:9Y21201 4.2 94.8 1.0 C01 A:9Y21201 4.3 94.6 1.0 C05 A:9Y21201 4.3 97.5 1.0 C02 A:9Y21201 4.4 95.8 1.0 CG A:PHE168 4.7 91.4 1.0 F16 A:9Y21201 4.8 107.2 1.0 CD2 A:PHE168 4.8 93.0 1.0 O A:HOH1305 4.9 86.5 1.0 CG1 A:ILE274 4.9 80.3 1.0 C17 A:9Y21201 4.9 91.5 1.0

Fluorine binding site 2 out of 2 in the Room-Temperature Structure of the Stabilised A2A-LUAA47070 Complex Determined By Synchrotron Serial Crystallography


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Room-Temperature Structure of the Stabilised A2A-LUAA47070 Complex Determined By Synchrotron Serial Crystallography within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:107.2 occ:1.00 F16 A:9Y21201 0.0 107.2 1.0 C15 A:9Y21201 1.3 98.7 1.0 C14 A:9Y21201 2.4 94.8 1.0 C09 A:9Y21201 2.4 98.1 1.0 N08 A:9Y21201 2.8 97.8 1.0 O A:HOH1304 2.9 65.4 1.0 CD1 A:ILE66 3.5 85.6 1.0 CA A:ALA63 3.6 89.4 1.0 C13 A:9Y21201 3.6 92.3 1.0 C10 A:9Y21201 3.6 96.0 1.0 CB A:ALA63 3.7 90.2 1.0 O A:ALA63 3.7 86.7 1.0 CB A:ILE66 3.8 87.8 1.0 C06 A:9Y21201 4.0 98.6 1.0 CG2 A:ILE66 4.1 85.5 1.0 C12 A:9Y21201 4.1 93.6 1.0 C A:ALA63 4.1 88.9 1.0 CG1 A:ILE66 4.2 88.3 1.0 O07 A:9Y21201 4.5 96.6 1.0 N A:ALA63 4.7 90.0 1.0 O A:HOH1308 4.7 71.4 1.0 CD1 A:ILE274 4.8 79.1 1.0 F11 A:9Y21201 4.8 96.6 1.0 C17 A:9Y21201 4.9 91.5 1.0 O A:PHE62 4.9 88.0 1.0

J.Birch, T.O.C.Kwan, P.J.Judge, D.Axford, P.Aller, A.Butryn, R.I.Reis, J.Vinals, R.L.Owen, E.Nango, R.Tanaka, K.Tono, Y.Joti, T.Tanaka, S.Owada, M.Sugahara, S.Iwata, A.M.Orville, A.Watts, I.Moraes. A Versatile Approach to High-Density Microcrystals in Lipidic Cubic Phase For Room-Temperature Serial Crystallography J.Appl.Crystallogr. V. 56 2023.
ISSN: ESSN 1600-5767
DOI: 10.1107/S1600576723006428