TABLE 2

Crystallographic data collection and refinement

ParameterValue(s)a
TmoX/TMAO complex Se derivativeTmoX/TMAO complex
Diffraction data
    Space groupP212121P21
    Unit cell dimensions
        a, b, c (Å)62.6, 68.7, 125.229.6, 135.0, 58.4
        α, β, γ (°)90.0, 90.0, 90.090.0, 90.2, 90. 0
    Resolution range (Å)50.0–1.95 (2.02–1.95)50.0–2.2 (2.28–2.20)
    Redundancy13.6 (14.3)3.7 (3.7)
    Completeness (%)100.0 (100.0)99.9 (99.8)
    Rmergeb0.1 (0.4)0.1 (0.4)
    II60.6 (15.7)15.1 (2.8)
Refinement statistics
    R factor0.17
    Free R factor0.24
    RMSD from ideal geometry
        Bond length (Å)0.007
        Bond angle (°)1.05
    Ramachandran plot (%)
        Favored95.0
        Allowed5.0
    Overall B factor (Å2)31.2
  • a Numbers in parentheses refer to data in the highest-resolution shell.

  • b Rmerge = ∑hkli|I(hkl)i − <I(hkl)>|/∑hkli<I(hkl)i>, where I is the observed intensity, <I(hkl)> represents the average intensity, and I(hkl)i represents the observed intensity of each unique reflection..