TABLE 2

Data collection and refinement statisticsb

Statistic typeNativeSelenomethionine derivative
PeakRemoteInflection
Data collection
    Wavelength (Å)1.00.97930.9130.9797
    Space groupP1P1P1P1
    Cell dimensions
        a, b, c31.56, 37.53, 63.9131.70, 38.13, 64.0831.73, 38.22, 64.1331.71, 38.17, 64.19
        Alpha, beta, gamma85.45, 82.26, 81.2685.60, 82.06, 81.5485.64, 82.10, 81.2885.56, 82.06, 81.45
    Resolution range (Å)37.03–1.7 (1.79–1.7)a37.65–1.86 (1.96–1.86)37.72–1.73 (1.82–1.73)37.68–1.86 (1.96–1.86)
    No. of total reflections113,354 (15,961)92,762 (13,115)114,487 (16,212)93,035 (13,094)
    No. of unique reflections29,564 (4,221)23,720 (3,384)29,331 (4,195)23,733 (3,384)
    Rsym (%)0.074 (0.424)0.081 (0.617)0.092 (0.858)0.070 (0.645)
    Mean I/sigma(I)10.8 (2.8)9.4 (1.7)7.6 (0.8)10.8 (1.6)
    Multiplicity3.8 (3.8)3.9 (3.9)3.9 (3.9)3.9 (3.9)
    Completeness (%)93.7 (91.7)95.6 (93.5)95.4 (93.3)95.3 (93.1)
Refinement
    Resolution (Å)31.6/1.7
    R-factor0.19 (0.27)
    R-free0.21 (0.32)
    No. of atoms2,589
        Macromolecules
        Protein2,168
        Ligand/ion2
        Water419
    Protein residues262
    B-factors29.7
        Protein28.1
        Solvent37.8
    RMSD
        Bond lengths (Å)0.006
        Bond angles (°)0.879
    Ramachandran favored (%)98.6
    Ramachandran outliers (%)0.39
    Clash score5.57
  • a Values in parentheses are stated for the highest-resolution bin for each structure.

  • b Data collection statistics are shown for the native data set and those used for MAD phasing (peak, inflection, and remote). The final model was refined against the native set.