Table 1. Data-collection statistics.
Values in parentheses are for the outermost resolution shell.
| Reduced BphA3 | Auto-oxidized BphA3 | |
|---|---|---|
| Beamline | NW12 (PF-AR) | NW12 (PF-AR) |
| Crystal-to-detector distance (mm) | 165.9 | 180.40 |
| Oscillation angle (°) | 1.0 | 1.0 |
| Exposure time (s) | 15.0 | 8.0 |
| Wavelength (Å) | 1.0000 | 0.9888 |
| Space group | P3121 | P3121 |
| Unit-cell parameters (Å) | a = b = 49.6, c = 171.9 | a = b = 49.5, c = 171.2 |
| Resolution limits (Å) | 15.0–1.95 (2.05–1.95) | 15.0–2.70 (2.84–2.70) |
| Observations | 96264 | 35538 |
| Unique reflections | 18629 | 6998 |
| Completeness (%) | 99.2 (99.9) | 97.0 (97.3) |
| Average I/σ(I) | 11.65 (5.02) | 29.60 (12.26) |
| Redundancy | 5.2 (5.3) | 5.1 (5.2) |
| Rmerge | 0.089 (0.404) | 0.035 (0.137) |
| Mosaicity (°) | 0.245 | 0.136 |