Table 1.

Data collection and refinement statistics

MeasurementValue
Data collection
    Space groupR32
    Cell dimensions, Å a = 111.4, c = 128.6
    Wavelength, Å0.9795
    Resolution, Å* 40.0–2.5 (2.59–2.50)
    Observed reflections110,141
    Unique reflections10,493
    Redundancy10.5
    Completeness, %* 96.8 (97.9)
    <I/σ>* 11.7 (4.3)
     R merge *, 0.091 (0.347)
Refinement
    Resolution, Å40.0–2.5
     R work/R free 0.240/0.285
    No. of atoms
        Protein1,395
        Detergent21
        Water40
     B factors
        Protein41.3
        Detergent69.2
        Water47.8
    rms deviations
        Bond length, Å0.009
        Bond angle, °1.33
  • *Highest resolution shell is shown in parentheses.

  • R merge = Σ|Ii − 〈I〉|/Σ Ii.

  • R work = Σ|F oF c |/ΣF o. R free is the cross-validation R factor for the test set of reflections (10% of the total) omitted in model refinement.