TABLE 1

Crystallographic data collection and refinement statistics

ParameterValue(s) for MARV VP35 residues 60–135
Data collection statistics
    Space groupI121P4222
    Unit cell dimensions
        a, b, c (Å)75.69, 35.00, 105.2446.49, 46.49, 310.93
        α, β, γ (°)90, 105.28, 9090, 90, 90
Refinement statistics
    Resolution range (Å)53.02–2.01 (2.12–2.01)46.49–2.19 (2.31–2.19)
        Ellipsoidala resolution (Å) (direction)b2.06 (0.98 a* − 0.22 c*)3.42 (a*)
2.82 (0.93 b* − 0.38 c*)3.42 (b*)
2.88 (−0.08 a* + 0.05 b* + c*)2.22 (c*)
    Total no. of reflections (ellipsoidala)c17,030 (139)76,521 (108)
    No. of unique reflections (ellipsoidala)c7,658 (65)6,946 (36)
    Avg multiplicityc2.2 (2.1)11.0 (3.0)
    % Completenessc85.0 (47.1)85.4 (52.9)
    % Completeness (ellipsoidala)c,d42.1 (2.4)34.7 (1.0)
    I/σ〈I〉 (ellipsoidala)c8.3 (1.0)12.1 (0.9)
    Rmeasc,e0.18 (1.28)0.51 (0.78)
    Rpimc,f0.11 (0.78)0.15 (0.42)
    CC½g0.98 (0.12)0.99 (0.37)
    Wilson B factor41.646.9
Refinement statistics
    Resolution (Å)53.02–2.01 (2.25–2.01)42.42–2.19 (2.45–2.19)
    No. of reflections used7,657 (207)6,945 (200)
    Rworkh0.24 (0.24)0.31 (0.33)
    Rfreei0.27 (0.24)0.34 (0.36)
    No. of atoms
        Protein1,4171,662
        Water2614
    Mean B factor (Å2)
        All protein residues45.866.4
        Protein residues 59–9339.037.9
        Protein residues 94–12855.695.1
        Water molecules39.718.2
    RMSD
        Bond length (Å)0.0090.009
        Bond angle (°)0.991.06
    Ramachandran plot (%)
        Favored regions98.298.5
        Allowed regions1.81.5
        Outliers0.00.0
    MolProbity score0.760.64
  • a These statistics are for data that were truncated by STARANISO to remove poorly measured reflections affected by anisotropy.

  • b The resolution limits for three directions in reciprocal space are indicated here. To accomplish this, STARANISO computed an ellipsoid postfitted by least squares to the cutoff surface, removing points where the fit was poor. Note that the cutoff surface is unlikely to be perfectly ellipsoidal, so this is only an estimate.

  • c Values in parentheses are for the highest-resolution shell. Note that data collection and refinement statistics have different highest-resolution shells.

  • d The anisotropic completeness was obtained by least squares fitting an ellipsoid to the reciprocal lattice points at the cutoff surface defined by a local mean I/σ〈I〉 threshold of 1.2, rejecting outliers in the fit due to spurious deviations (including any cusp), and calculating the fraction of observed data lying inside the ellipsoid so defined. Note that the cutoff surface is unlikely to be perfectly ellipsoidal, so this is only an estimate.

  • e Rmeas = Σhkl{N(hkl)/[N(hkl) − 1]}1/2 × Σi|Ii(hkl) − 〈I(hkl)〉|/Σhkl Σi Ii(hkl).

  • f Rpim = Σhkl{1/[N(hkl) − 1]}1/2 × Σi|Ii(hkl) − 〈I(hkl)〉|/Σhkl Σi Ii(hkl).

  • g CC1/2 = Σ(x − 〈x〉)(y − 〈x〉)/[Σ(x − 〈x〉)2Σ(y − 〈y〉)2]1/2.

  • h Rwork = (Σhkl||Fobs| − k |Fcalc||)/(Σhkl |Fobs|).

  • i Rfree is the same as Rwork with 5% of reflections chosen at random and omitted from refinement.