TABLE 1.

Data collection, phasing, and refinement statistics

Statistic typeResult
Data collection
    ModelVP35 IID K319A/R322A
    Space groupP212121
    Cell dimensiona = 51.43, b = 66.07, c = 72.64
α = β = γ = 90
    Energy (eV)/wavelength (Å)12,666/0.979
    Resolution (Å)c36.32-1.70 (1.76-1.70)
    Rmergea (%)8.9 (58.5)
    I/σ (I)9.4 (2.8)
    Completeness (%)97.5 (88.3)
    Redundancy6.34 (4.96)
Refinement
    Resolution (Å)36.32-1.70
    No. of unique reflections27,195
    Rwork/Rmergeb19.1/24.6
    No. of atoms2,169
    No. of solvent sites251
    B-factors, protein (Å2)11.42
    B-factors, water (Å2)29.22
    RMS bond lengths (Å)0.021
    RMS bond angles (°)1.72
  • a Rmerge = ΣiΣjIij − <Ij> ‖/ΣiΣj/ij, where i runs over multiple observations of the same intensity and j runs over all crystallographically unique intensities.

  • b Rwork = Σ ‖‖ Fobs ‖ − ‖ Fcalc ‖‖/Σ ‖ Fobs ‖, where ‖ Fobs ‖ > 0. Rmerge was based upon 10% of the data randomly selected and not used in the refinement.

  • c Highest-resolution shell is shown in parentheses.