Table 1. Summary of crystallographic data.
Values in parentheses are for the highest resolution shell.
Space group | I222 |
Unit-cell parameters | |
a (Å) | 68.21 |
b (Å) | 110.57 |
c (Å) | 120.92 |
α (°) | 90.00 |
β (°) | 90.00 |
γ (°) | 90.00 |
Resolution limits (Å) | 50.00–2.15 (2.23–2.15) |
No. of observations | 817402 |
No. of unique reflections | 25096 |
Completeness (%) | 99.1 (93.2) |
〈I/σ(I)〉 | 9.0 (3.0) |
Average multiplicity | 5.2 |
Rmerge† (%) | 13.7 (42.7) |
Mosaicity | 0.6 |
VM (Å3 Da−1) | 2.92 |
Solvent content (%) | 57.9 |
R
merge =
, where Ii(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the mean value of Ii(hkl) for all i measurements.