TABLE 1.

Data collection, phasing, and refinement statistics

CategoryData set
Native used for refinement“Native” used for phasing“Derivative” used for phasing
Data collection
    Space groupP212121P212121P212121
    Unit cell dimensions (Å)a = 43.8, b = 85.1, c = 110.4; α = β = γ = 90°a = 44.8, b = 86.2, c = 110.2; α = β = γ = 90°a = 44.8, b = 86.2, c = 110.2; α = β = γ = 90°
    Resolution range (Å)a67.2-2.2 (2.3-2.2)20-2.9 (3.0-2.9)20-2.5 (2.6-2.5)
    Wavelength (Å)1.00930.93921.0059
    Measured reflections86,355 (10,507)93,638 (9,120)144,148 (16,022)
    Unique reflections42,360 (5,265)18,234 (1,783)28,427 (3,118)
    Multiplicity2.0 (2.0)5.1 (5.1)5.1 (5.1)
    Completeness (%)98.3 (98.3)99.6 (100.0)99.6 (100.0)
    Rsymb (%)4.7 (30.9)5.0 (28.2)7.5 (24.8)
Phasing
    Resolution range (Å)19.79-2.9
    Overall figure of merit0.70
Refinement
    Resolution range (Å)67.2-2.2
    Rcryst/Rfree (%)23.0/26.3
    RMS deviation bonds (Å)/angles (°)0.041/3.189
    No. of atoms (protein/solvent)3,237/322
    Avg B factors (Å2)47.3
  • a Values in parentheses are for data in the highest-resolution shell.

  • b Rsym = 100 × ΣhΣi | I(h) − Ii(h) | / ΣhΣi Ii(h), where Ii(h) and I(h) values are the ith and mean measurements of the intensity of reflection h.