Table 1. Data collection and refinement statistics
Data collection
    Space group C2
    Cell dimensions
        a, b, c, Å; β, ° 134.32, 77.79, 80.38; 99.3
    Resolution, Å 50.0-2.6 (2.63-2.60)*
    R merge 8.9 (30.4)
    No. reflections (measured/unique) 161514/24645
     〈II 21.7 (2.8)
    Completeness, % 98.1 (85.7)
    Redundancy 6.55 (3.53)
Refinement
    Resolution, Å 10-2.6
    No. reflections (refinement/R free) 23,030/1,143
    R/R free 0.198/0.278
    No. atoms
        Protein 5,298
        Ligand/ion 294
        Water 172
    B factors, Å2
        Protein 35.8
        Ligand/ion 45.3
        Water 38.3
    rms deviations from ideal
        Bond lengths, Å 0.022
        Bond angles, ° 2.18
    Ramachandran torsion pairs
        Allowed/additional/generous, % 89.0/9.9/1.1
  • * Highest-resolution shell is shown in parentheses.

  • R merge = ΣhΣi|I i — 〈I 〉|/ΣhΣi I i, where I i is the observed intensity of the ith measurement of reflection h, and 〈I 〉 is the average intensity of that reflection obtained from multiple observations.

  • R = Σ∥F o| — |F c∥/Σ|F o|, where F o and F c are the observed and calculated structure factors, respectively, calculated for all data. R free is defined in ref. 33.