Table 2. XFEL diffraction data statistics.
Values in parentheses are for the outer shell.
| Method | A | B | C |
|---|---|---|---|
| Wavelength (keV) | 9.715 | ||
| X-ray focus (µm) | 5 × 5 | ||
| Pulse energy/fluence at sample (photons per pulse) | 1.2 × 1011 | ||
| Space group | Monoclinic, P21 | ||
| Unit-cell parameters (Å, °) | a = 42.2, b = 41.2, c = 72.0, β = 104.2 | ||
| Total No. of images | 380 000 | ||
| No. of sorted images | 199 | 812 | 15996 |
| No. of indexed images | 190 | 782 | 9629 |
| No. of unique reflections | 5856 | 19024 | 24451 |
| Resolution limits (Å) | 69.8–1.7 (1.74–1.70) | ||
| Completeness (%) | 23.0 (6.9) | 74.6 (35.0) | 99.8 (98.3) |
| 〈I/σ(I)〉 | 5.2 (5.0) | 4.5 (2.1) | 2.4 (1.1) |
| R split † | 0.965 | 0.830 | 0.366 |
| Wilson B factor (Å2) | 18.2 | 23.5 | 29.3 |
| R.m.s.d., bonds (Å) | 0.011 | 0.011 | 0.013 |
| R.m.s.d., angles (°) | 1.58 | 1.58 | 1.74 |
†
R
split = 
(White et al., 2012 ▸).