TABLE 1

Data collection and refinement statistics

ParameterValue for:
Native crystalThimerosal-soaked crystal
Data collectiona
    Space groupP6322P6322
    Cell dimensions
        a, b, c (Å)108.35, 108.35, 65.24109.48, 109.48, 65.29
        α, β, γ (°)90, 90, 12090, 90, 120
    Resolution (Å)41.68-2.05 (2.09-2.05)47.41-2.80 (2.90-2.80)
    Rsym or Rmerge0.061 (0.475)0.111 (0.651)
    II23.26 (2.52)23.96 (5.78)
    Completeness (%)99.78 (99.58)100.00 (100.00)
    Redundancy5.3 (5.5)18.4 (19.1)
Refinement
    Resolution (Å)30.81-2.05
    No. of reflections (free)14,225 (713)
    Rwork/Rfreeb0.166/0.221
    No. of atoms
        Protein1,643
        Water66
    B-factors
        Protein51.80
        Water49.40
    RMSc deviations
        Bond lengths (Å)0.007
        Bond angles (°)1.08
    Ramachandran plotd
        Favored (%)98.49
        Allowed (%)1.51
        Outliers (%)0.0
  • a Values in parentheses are for the highest-resolution shell.

  • b Rwork and Rfree are defined as ∑||Fobs| − |Fcalc||/∑||Fobs| for the reflections in the working or the test set, respectively.

  • c RMS, root mean square.

  • d As determined using Molprobity (molprobity.biochem.duke.edu) (34).