X-ray data-processing and refinement statistics

StatisticValue for the HCoV-HKU1 Mpro-N3 complexe
Data collection
    Wavelength (Å)1.0
    Resolution limit (Å)50.0-2.48 (2.62-2.48)
    Space groupP41
    Cell parameters
        a (Å)91.770
        b (Å)91.770
        c (Å)187.914
        β (°)90
    Total no. of reflections510,408
    No. of unique reflections108,501
    Completeness (%)99.1 (98.64)
    Redundancy5.0 (4.9)
    Sigma cutoff0
    I/σ(I)16 (5)
    Resolution range (Å)50.0-2.5
    Rworkb (%)22.9
    Rfree (%)28.5
    rmsdc from ideal geometry
        Bonds (Å)0.012
        Angles (°)1.59
    Avg B factor (Å2)
        Small molecule43.7
    Ramachandran plotd
        Favored (%)86.8
        Allowed (%)12.2
        Generously allowed (%)0.9
        Disallowed (%)0.1
  • a Rmerge = Σ Ii−<I> /Σ I, where Ii is the intensity of an individual reflection and <I> is the average intensity of that reflection.

  • b Rwork = Σ FpFcFp, where Fc is the calculated and Fp is the observed structure factor amplitude.

  • c rmsd, root mean squares deviation.

  • d Ramachandran plots were generated by using the program PROCHECK.

  • e Numbers in parentheses correspond to the highest-resolution shell.