Table 2. Data-collection statistics for SeMet-substituted XC1936.
Values in parentheses are for the highest resolution shell.
| Without buffer screening | With buffer screening | With buffer screening and in high magnetic field | |
|---|---|---|---|
| Space group | I23 | P212121 | P212121 |
| Unit-cell parameters (Å) | a = b = c = 156.3 | a = 111.35, b = 120.17, c = 125.82 | a = 111.45, b = 120.07, c = 125.79 |
| Temperature (K) | 100 | 100 | 100 |
| Wavelength (Å) | 0.963981 | 0.97963 | 0.96411 |
| Resolution range (Å) | 50.0–3.6 (3.73–3.6) | 30–3.6 (3.71–3.6) | 30–2.35 (2.45–2.35) |
| Mosaicity (°) | 0.6 | 0.42 | 0.45 |
| Unique reflections | 35852 | 186235 | 277840 |
| Redundancy | 5 | 3 | 4 |
| Completeness (%) | 99.6 (100) | 98.6 (97.3) | 99.4 (99.9) |
| Rmerge (%) | 9.6 | 12 | 5.7 |
| Mean I/σ(I) | 10.5 (8.2) | 9.2 (3.1) | 15.8 (6.2) |
| Solvent content (%) | 58 | 50 | 50 |