TABLE 1.

Data collection and refinement statistics of the crystal structures of A/Brevig Mission/1/1918 N1 NA and its complex with zanamivir

ParameterResulta for:
1918 NA1918 NA + zanamivir
Data collection
Space groupC2221C2221
    Cell dimensions
        a, b, c (Å)117.73, 138.47, 117.86118.04, 129.25, 118.85
        α, β, γ (°)90, 90, 9090, 90, 90
Resolution range (Å)50.00-1.65 (1.68-1.65)50.00-1.45 (1.49-1.45)
Unique reflections113,144 (4,405)155,978 (11,401)
Completeness (%)97.3 (76.4)97.6 (86.3)
Redundancy4.2 (2.8)6.8 (5.6)
Wilson B value (Å2)16.312.0
R sym b 0.09 (0.53)0.07 (0.46)
<I/σ>22.2 (2.0)23.9 (2.7)
Refinement
R cryst c 0.180.14
R free d 0.210.16
Molecules in asymmetric unit2 monomers2 monomers
RMSD from ideal
    Bond length (Å)0.0130.013
    Bond angle (°)1.441.44
Avg B values (Å2)
    Protein16.610.9
    Inhibitor8.6/9.2e
    Water32.028.3
Ramachandran plot (%)
    Most favored84.384.6
    Additionally allowed15.114.8
    Generously allowed0.60.6
    Disallowed0.00.0
  • a Values in parentheses are for the highest-resolution shell.

  • b R sym = $$mathtex$$\({\Sigma}_{\mathit{hkl}}{\Sigma}_{\mathit{i}}{\vert}\mathit{I}_{\mathit{i}}(\mathit{hkl}){-}{<}\mathit{I}_{\mathit{i}}(\mathit{hkl})\mathit{mh};-3\mathit{q}{>}{\vert}/{\Sigma}_{\mathit{hkl}}{\Sigma}_{\mathit{i}}{\vert}\mathit{I}_{\mathit{i}}(\mathit{hkl}){\vert}\)$$mathtex$$.

  • c R cryst = $$mathtex$$\({\Sigma}_{\mathit{hkl}}{\vert}{\vert}\mathit{F}_{\mathit{o}}(\mathit{hkl}){\vert}{-}{\vert}\mathit{F}_{\mathit{c}}(\mathit{hkl}){\vert}{\vert}/{\Sigma}_{\mathit{hkl}}{\vert}\mathit{F}_{\mathit{o}}(\mathit{hkl}){\vert}\)$$mathtex$$.

  • d R free is calculated as for Rcryst, but from 5% of the data that were excluded from the refinement.

  • e Values are for the two ligands per asymmetric unit.