Table 1. Statistics of data collection and refinement.
Values in parentheses are for the highest resolution shell.
| Se-SAD | Native | |
|---|---|---|
| Data collection | ||
| Beamline | 19-ID, APS | 19-ID, APS |
| Wavelength (Å) | 0.97935 | 0.97935 |
| Space group | C2221 | C2221 |
| Unit-cell parameters (Å) | a = 75.9, b = 133.8, c = 56.2 | a = 76.2, b = 136.1, c = 55.4 |
| Resolution (Å) | 50–3.0 | 50–2.3 |
| Total reflections | 42331 | 87400 |
| Unique reflections | 6057 | 13104 |
| R merge † (%) | 15.0 (78.3) | 12.4 (65.8) |
| Multiplicity | 7.0 | 6.7 |
| Completeness (%) | 99.9 (100) | 98.0 (87.3) |
| 〈I/σ(I)〉 | 12.8 (2.0) | 15.3 (1.6) |
| Refinement | ||
| Resolution range used (Å) | 33.2–2.3 | |
| No. of reflections used | 12124 | |
| R work/R free ‡ (%) | 18.9/24.1 | |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.008 | |
| Bond angles (°) | 1.066 | |
| Ramachandran values (%) | ||
| Preferred regions | 96.3 | |
| Allowed regions | 3.7 | |
†
.
‡
; R
free was calculated using 5% of the data.