TABLE 1.

Data collection and refinement statistics

ParameterValuea
DEN1proΔ11-20DEN1proΔ11-20 S135A
Data collection statistics
    Wavelength (Å)0.94970.9493
    SpacegroupI222I222
    Unit cell dimensions (Å)56.721, 60.848, 161.64456.868, 60.894, 160.616
α = 90°, β = 90°, γ = 90°α = 90°, β = 90°, γ = 90°
    Mosaicity0.284-0.4810.171-0.348
    Total no. of observations56,543118,008
    No. of unique reflections14,424 (1,337)16,495 (1,062)
    Resolution range (Å)40.0-2.2 (2.28-2.20)50.0-2.1 (2.15-2.1)
    Completeness (%)99.1 (94.0)99.8 (98.4)
    Redundancy3.9 (3.2)7.2 (5.9)
    Rsymb0.045 (0.437)0.068 (0.388)
    Mean I22.4 (2.56)28.95 (4.55)
Refinement statistics
    No. of refined residues181194
     Rworkc21.5019.94
    Rfreed25.5424.37
    RMSD bond lengths (Å)0.0090.012
    RMSD bond angles (°)1.1871.323
Ramachandran statistics
    Most favored [no. (%)]173 (95.58)180 (92.78)
    Additionally allowed [no. (%)]8 (4.42)13 (8.33)
    Outliers [no. (%)]0 (0)0 (0)
  • a Values in parantheses correspond to data for outermost shell.

  • b R sym = Σhkl[(ΣjIj − <I>)/ΣjIj].

  • c R work = ΣhklFoFchklFo, where Fo and Fc are the observed and calculated structure factors, respectively.

  • d Five percent of randomly chosen reflections were used in the calculation of Rfree.