Data collection, processing, and refinement statistics

Data collection statistics
    Space groupP63
    Unit cell [a, b, c (Å)]a = b = 90.48, c = 134.75, α = β = 90, γ = 120
    Resolution (Å)78.5–3.3 (3.3–3.6)
    Total no. of reflections89,313
    No. of unique reflections9,482
    Redundancy9.4 (9.6)
    Completeness (%)99.80 (99.7)
    〈I〉/〈σ(I)〉10.3 (1.3)
    Rmeasb0.11 (1.8)
Refinement (STARANISO-corrected data)
    Resolution (Å)25–3.4 (3.4–3.8)
    No. of protein/peptide atoms3,437
    Completeness (%)95.7 (85.2)
    Rworkc/Rfreed (%)25.7/29.0
    Estimated coordinate error based on Rfree (Å)0.61
    Mean B-factor (Å2)135
    Deviations from ideal stereochemistry
        RMSD bonds (Å)0.009
        RMSD angles (°)1.03
        Wilson B-factor (Å2)115
    Ramachandran plot analysise
        Most favored (%)95.6
        Additionally allowed (%)2.64
        Disallowed (%)1.76
  • a Values in parentheses are for the highest-resolution shell (3.4–3.8 Å).

  • b R meas = Σ[(N/N − 1)]1/2[(|Ii − 〈I〉|)/Σ(〈I〉)], where the sum is calculated over all observations of a measured reflection (Ii), 〈I〉 is the mean intensity of all the measured observations (Ii), and N is the total number of observations for each reflection.

  • c R work = Σ (|FobsFcalc|)/Σ (Fobs), where Fobs is the observed structure factor amplitude and Fcalc those calculated from the model.

  • d R free is equivalent to Rwork but where 5% of the measured reflections have been excluded from refinement and set aside for cross-validation purposes.

  • e Ramachandran plot analysis was from molprobity ( ).