Table 1

Data processing, phasing, and refinement statistics

ParameteraValue
PE 1PE 2SeMet peakSeMet infSeMet rem
Space groupP21P21P21P21P21
a (Å)44.254.744.144.144.1
b (Å)57.342.556.956.956.9
c (Å)61.456.861.461.461.4
β (°)96.05116.397.197.197.1
Wavelength (Å)1.0001.0000.979180.979420.9700
Maximum resolution (Å)1.82.12.62.72.3
VMatthews(Da/Å3) dimer in asymmetric unit2.281.752.262.262.26
Solvent content (%)46.029.745.745.745.7
Total no. of observations115,62832,03262,01660,725101,090
No. of unique reflections28,21912,86717,36516,13726,407
Rmerge (%)6.2 (45.7)5.6 (45.9)5.5 (20.2)4.7 (15.7)9.4 (50.4)
Completeness (%)99.5 (98.6)91.4 (79.8)94.4 (68.2)98.8 (94.3)99.0 (95.1)
Avg (I)/(ΣI)12.34 (2.64)11.94 (2.03)16.37 (4.19)20.45 (6.76)11.40 (2.85)
Multiplicity4.092.493.573.763.83
Phasing
    Figure of merit0.32
    Phasing power
        Isomorphous00.713 (0.538)0.331 (0.253)
        Anomalous1.0791.0500.416
    Cullis R factor
        Isomorphous00.617 (0.642)0.899 (0.976)
        Anomalous0.8430.8260.958
Refinement
    Refinement range (Å)29–1.828–2.129–2.3
    Rcrys (%)20.0718.1718.68
    Rfree (%)23.1024.4625.49
    No. of water molecules12750119
    Other3 GOL, 2 EDO1 GOL, 2 EDO
    RMSD bond length (Å)0.0130.070.009
    RMSD angle (°)1.4981.0551.208
    Favorable region99.298.498.1
    Additional allowed region0.81.61.9
    Disallowed000
  • a RMSD, root mean square difference.