Fluorine in PDB 8rf5: Crystal Structure of N-Terminal Sars-Cov-2 NSP1 in Complex with Fragment Hit 11A7 Refined Against the Anomalous Diffraction Data

The structure of Crystal Structure of N-Terminal Sars-Cov-2 NSP1 in Complex with Fragment Hit 11A7 Refined Against the Anomalous Diffraction Data, PDB code: 8rf5 was solved by S.Ma, S.Damfo, V.Mykhaylyk, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.65 / 1.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	36.845, 36.845, 140.913, 90, 90, 90
R / Rfree (%)	17.2 / 20.2

The binding sites of Fluorine atom in the Crystal Structure of N-Terminal Sars-Cov-2 NSP1 in Complex with Fragment Hit 11A7 Refined Against the Anomalous Diffraction Data (pdb code 8rf5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of N-Terminal Sars-Cov-2 NSP1 in Complex with Fragment Hit 11A7 Refined Against the Anomalous Diffraction Data, PDB code: 8rf5:

Fluorine binding site 1 out of 1 in the Crystal Structure of N-Terminal Sars-Cov-2 NSP1 in Complex with Fragment Hit 11A7 Refined Against the Anomalous Diffraction Data


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of N-Terminal Sars-Cov-2 NSP1 in Complex with Fragment Hit 11A7 Refined Against the Anomalous Diffraction Data within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:30.8 occ:0.81 F10 A:FBB201 0.0 30.8 0.8 C5 A:FBB201 1.4 27.5 0.8 C6 A:FBB201 2.3 25.3 0.8 C4 A:FBB201 2.4 28.2 0.8 CA A:LYS47 3.4 19.1 1.0 N A:LYS47 3.5 17.3 1.0 C A:LEU46 3.6 15.4 1.0 C3 A:FBB201 3.6 28.2 0.8 C1 A:FBB201 3.6 25.4 0.8 O A:LEU46 3.7 17.6 1.0 CG1 A:VAL14 3.7 20.5 1.0 CB A:LEU46 4.0 14.5 1.0 CB A:LYS47 4.0 21.4 1.0 C2 A:FBB201 4.1 26.3 0.8 CD1 A:LEU16 4.3 22.7 1.0 CA A:LEU46 4.4 14.3 1.0 CD2 A:LEU16 4.6 22.9 1.0 CG2 A:VAL14 4.7 22.8 1.0 CB A:VAL14 4.7 20.8 1.0 C A:LYS47 4.7 19.4 1.0 CD A:LYS125 4.7 40.5 1.0 O A:ARG43 4.8 15.1 1.0 CD2 A:LEU123 4.8 30.0 1.0 CG A:LYS47 4.8 27.0 1.0 CG A:LEU16 4.9 20.7 1.0 O A:HOH336 5.0 42.6 1.0

S.Ma, S.Damfo, M.W.Bowler, V.Mykhaylyk, F.Kozielski. High-Confidence Placement of Low-Occupancy Fragments Into Electron Density Using the Anomalous Signal of Sulfur and Halogen Atoms. Acta Crystallogr D Struct V. 80 451 2024BIOL.
ISSN: ISSN 2059-7983
PubMed: 38841886
DOI: 10.1107/S2059798324004480