Table 1

Data collection and refinement statistics

Data parameterStatistic(s) or value(s)
Space groupI23
Cell dimensionsa = b = c = 177.5 +, α = β = γ = 90.00°
Resolution (Å)50.0–3.90 + (4.04–3.90 +)a
Completeness (%)98.9 (99.5)a
Redundancy22.1 (22.6)
I/σ30.4 (6.2)
R-merge (I) (%)11 (7.3)
Refinement
    Resolution (Å)34.8–3.90 + (4.14–3.90 +)a
    No. of Rwork reflectionsb (F > 0)8,555 (1,228)a
    No. of Rfree reflections847 (132)
    Rwork0.222 (0.285)
    Rfree0.267 (0.333)
SLEV E residues (no. of atoms)384 (2,944)
Mean isotropic B-value (Å2)152.6
RMSD bond length (Å)0.002
RMSD bond angle (°)0.52
Estimated coordinate error1.01
Ramachandran outliers, favored, allowed (%)0.00, 92.4, 7.6
Rotamer outliers (%)0.00
  • a Values in parentheses are for data in the highest-resolution shell.

  • b Statistics are as defined in the Phenix program.