Table 1. Data-collection and processing statistics.
Values in parentheses are for the outermost resolution shell.
| Data set | Native | Anomalous |
|---|---|---|
| Beamline | 14.1, BESSY II | 14.1, BESSY II |
| Detector | Pilatus 6M | Pilatus 6M |
| Wavelength (Å) | 0.91841 | 1.77122 |
| Temperature (K) | 100 | 100 |
| Orthorhombic space group | C2221 | C2221 |
| Unit-cell parameters (Å) | a = 102.2, b = 120.9, c = 135.4 | a = 102.2, b = 120.9, c = 135.4 |
| Resolution range (Å) | 50.0–1.27 (1.35–1.27) | 50.0–1.84 (1.95–1.84) |
| No. of unique reflections | 426722 (68273) | 135117 (17260) |
| Multiplicity | 3.38 (3.3) | 5.6 (2.6) |
| R merge (%) | 6.3 (60.3) | 3.9 (9.5) |
| Mean I/σ(I) | 13.2 (2.0) | 30.29 (8.34) |
| CC1/2 † (%) | 99.9 (73.0) | 99.9 (98.8) |
| Completeness (%) | 99.1 (97.9) | 95.9 (75.8) |
| Overall B factor from Wilson plot (Å2) | 17.4 | 18.8 |
| Total rotation, increment (°) | 180, 0.1 | 360, 0.1 |
†
CC1/2 is the percentage correlation between intensities from random half data sets (Karplus & Diederichs, 2012 ▶).