Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell.
| Peak | Inflection | High resolution | |
|---|---|---|---|
| Beamline | BL-13B | BL-13B | BL-13B |
| Wavelength (Å) | 0.97920 | 0.97939 | 0.96360 |
| Oscillation angle (°) | 0.5 | 0.5 | 0.5 |
| Space group | P212121 | P212121 | P212121 |
| Unit-cell parameters (Å) | |||
| a | 50.26 | 50.19 | 50.19 |
| b | 58.81 | 58.66 | 58.67 |
| c | 123.94 | 123.81 | 123.81 |
| Resolution limits (Å) | 30.0–2.27 (2.35–2.27) | 30.0–2.27 (2.35–2.27) | 30.0–2.24 (2.32–2.24) |
| Observed reflections | 163589 | 96729 | 103664 |
| Unique reflections | 17333 | 17373 | 18187 |
| Multiplicity | 9.4 (6.5) | 5.6 (5.1) | 5.7 (5.2) |
| Completeness (%) | 97.8 (87.7) | 98.1 (90.9) | 97.9 (90.9) |
| 〈I/σ(I)〉 | 33.42 (3.66) | 19.98 (4.78) | 22.38 (3.08) |
| Rmerge† (%) | 4.6 (39.4) | 5.0 (31.7) | 3.1 (27.6) |
†
R
merge = 
, where Ii(hkl) is the intensity of the ith measurement and 〈I(hkl)〉 is the mean intensity for that reflection.