Table 1. Data-collection and refinement statistics.
Data collection | |
Space group | P212121 |
Beamline | Diamond I04 |
Unit-cell parameters (Å, °) | a = 40.9, b = 96.0, c = 142.4, α = β = γ = 90 |
Resolution (Å) | 71.2–1.75 (1.84–1.75) |
Rmerge† | 5.7 (41.3) |
I/σ(I) | 9.7 (1.8) |
Completeness (%) | 99.1 (99.2) |
Redundancy | 3.4 (3.4) |
Refinement | |
Resolution (Å) | 79.62–1.75 |
No. of reflections | 54060 |
Rwork/Rfree‡ (%) | 18.5/22.5 |
Average B factor (Å2) | 13.74 |
R.m.s. deviations | |
Bond lengths (Å) | 0.017 |
Bond angles (°) | 1.619 |
R merge = , where Ii(hkl) is the intensity of an individual reflection and 〈I(hkl)〉 is the average intensity.
R work and R free = . R free was calculated using 5% of the data