Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell.
| MAD data | ||||
|---|---|---|---|---|
| Native data | Peak | Edge | Remote | |
| Wavelength (Å) | 1.07300 | 1.282535 | 1.283145 | 1.275558 |
| Resolution range (Å) | 40–2.9 (2.98–2.9) | 40–3.0 (3.1–3.0) | 40–3.0 (3.1–3.0) | 40–3.0 (3.1–3.0) |
| Total oscillation range (°) | 180 | 180 | 180 | 90 |
| Observations | 118334 | 106557 | 106374 | 53867 |
| Unique reflections | 8748 | 13957 | 13982 | 12810 |
| Completeness of data (%) | 99.4 (100.0) | 99.8 (100.0) | 99.8 (100.0) | 91.9 (94.2) |
| 〈I/σ(I)〉 | 25.6 (7.0) | 18.4 (4.8) | 25.1 (9.8) | 15.5 (4.1) |
| Redundancy | 13.5 | 7.6 | 7.6 | 4.2 |
| Rmerge† (%) | 7.4 (37.1) | 9.3 (43.7) | 6.2 (20.3) | 7.1 (37.1) |
†
R
merge = 
, where I
i(hkl) is the ith measurement of reflection I(hkl).