Table 1. Summary of data collection and refinement.
| Diffraction data | ||
| Space group,*† Å | P3221 137.89, 85.71 | |
| Data set | Native/remote | Zn peak |
| Wavelength, Å | 1.0000 | 1.2831 |
| Resolution, Å | 50-3.1 | 50-3.4 |
| Last shell, Å | 3.21-3.1 | 3.52-3.4 |
| Unique reflections | 17,313 | 25,060 |
| Completeness, % (last shell) | 99.7 (99.1) | 99.5 (98.9) |
| Average I/σσ (last shell) | 20.4 (2.5) | 19.6 (2.0) |
| Rmerge, % (last shell) | 9.6 (62) | 7.8 (58) |
| FOM (after DM)‡ | 0.41 (0.96) | |
| Crystallographic refinement | ||
| Resolution range, Å | 50-3.1 | |
| Reflections (F > 2σF) | 14,839 (12,418) | |
| Atoms | 1,813 | |
| rms bond lengths, Å | 0.0076 | |
| rms bond angles, ° | 1.29 | |
| R value (F > 2σF)† | 24.6 (22.7) | |
| Rfree (F > 2σF) | 26.4 (24.9) | |
*
Rmerge = ΣhklΣi|Ii(hkl) - 〈I(hkl)〉| /ΣhklΣiI(hkl).
†
R = Σ|Fo - Fc|/ΣFo. 5% of the reflections were used for Rfree.
‡
Figure of merit = 〈|ΣP(α)eiα / ΣP(α)|〉, where α is the phase and P(α) is the phase-probability distribution.