Sodium in PDB 9fup: Serial Microseconds Crystallography at ID29 Using Fixed-Target (Small Foils): A2A Adenosine Receptor Co-Crystallised with Istradefylline

The structure of Serial Microseconds Crystallography at ID29 Using Fixed-Target (Small Foils): A2A Adenosine Receptor Co-Crystallised with Istradefylline, PDB code: 9fup was solved by J.Orlans, S.L.Rose, G.Ferguson, G.Lebon, S.Basu, D.De Sanctis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.77 / 2.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	40.17, 179.4, 142.43, 90, 90, 90
R / Rfree (%)	25.1 / 28.8

The binding sites of Sodium atom in the Serial Microseconds Crystallography at ID29 Using Fixed-Target (Small Foils): A2A Adenosine Receptor Co-Crystallised with Istradefylline (pdb code 9fup). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Serial Microseconds Crystallography at ID29 Using Fixed-Target (Small Foils): A2A Adenosine Receptor Co-Crystallised with Istradefylline, PDB code: 9fup:

Sodium binding site 1 out of 1 in the Serial Microseconds Crystallography at ID29 Using Fixed-Target (Small Foils): A2A Adenosine Receptor Co-Crystallised with Istradefylline


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Serial Microseconds Crystallography at ID29 Using Fixed-Target (Small Foils): A2A Adenosine Receptor Co-Crystallised with Istradefylline within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1201 b:56.9 occ:1.00 O A:HOH1305 2.3 54.6 1.0 OD1 A:ASP52 2.5 47.1 1.0 O A:HOH1312 2.6 59.7 1.0 OG A:SER91 2.9 51.4 1.0 HE1 A:PHE242 3.1 59.6 1.0 O A:HOH1334 3.2 50.7 1.0 HD11 A:LEU48 3.2 75.8 1.0 HB3 A:SER91 3.4 59.1 1.0 OD1 A:ASN280 3.4 51.2 1.0 CG A:ASP52 3.5 51.9 1.0 HD12 A:LEU48 3.5 75.8 1.0 HG A:SER91 3.6 61.7 1.0 HD1 A:PHE242 3.6 58.5 1.0 CB A:SER91 3.7 49.2 1.0 CD1 A:LEU48 3.8 63.1 1.0 OD2 A:ASP52 3.8 52.3 1.0 CE1 A:PHE242 3.9 49.7 1.0 HB2 A:SER91 4.0 59.1 1.0 CD1 A:PHE242 4.1 48.7 1.0 OG A:SER281 4.2 52.0 1.0 HA A:SER281 4.2 58.7 1.0 HE1 A:TRP246 4.3 52.9 1.0 HD13 A:LEU48 4.4 75.8 1.0 HB3 A:ALA51 4.4 61.7 1.0 HA A:ASP52 4.5 65.0 1.0 HD21 A:ASN284 4.5 72.5 1.0 HG21 A:VAL55 4.5 59.4 1.0 CG A:ASN280 4.6 51.7 1.0 HG A:SER281 4.6 62.4 1.0 HG A:LEU48 4.6 76.7 1.0 HB1 A:ALA51 4.7 61.7 1.0 CB A:ASP52 4.8 49.6 1.0 HB3 A:ASN280 4.8 63.9 1.0 CG A:LEU48 4.9 63.9 1.0 H A:ASP52 4.9 53.2 1.0 N A:ASP52 4.9 44.3 1.0 O A:LEU48 4.9 50.0 1.0 CA A:ASP52 5.0 54.1 1.0 HA A:SER91 5.0 58.7 1.0 CA A:SER281 5.0 48.9 1.0 CA A:SER91 5.0 48.9 1.0

J.Orlans, S.L.Rose, G.Ferguson, M.Oscarsson, A.Homs Puron, A.Beteva, S.Debionne, P.Theveneau, N.Coquelle, J.Kieffer, P.Busca, J.Sinoir, V.Armijo, M.Lopez Marrero, F.Felisaz, G.Papp, H.Gonzalez, H.Caserotto, F.Dobias, J.Gigmes, G.Lebon, S.Basu, D.De Sanctis. Advancing Macromolecular Structure Determination with Microsecond X-Ray Pulses at A 4TH Generation Synchrotron. Commun Chem V. 8 6 2025.
ISSN: ESSN 2399-3669
PubMed: 39775172
DOI: 10.1038/S42004-024-01404-Y