Table 1. Data collection and refinement statistics.
| Dataset | Native | Sulfur SAD |
|---|---|---|
| X-ray source | SLS X06DA (PXIII) | SLS X06DA (PXIII) |
| Space group | P21 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 61.3, 75.0, 63.2 | 61.3, 75.1, 63.0 |
| α, β, γ (°) | 90, 112.8, 90 | 90, 112.7, 90 |
| Wavelength (Å) | 1.00000 | 2.06640 |
| Resolution (Å)* | 45.12–1.39 (1.43–1.39) | 45.96–2.14 (2.19–2.14) |
| Rsym (%)* | 7.2 (62.22) | 6.2 (13.5) |
| CC1/2* | 0.999 (0.891) | 1.000 (0.974) |
| I/σI* | 20.1 (3.7) | 52.67 (6.72) |
| Observations* | 1409763 (85738) | 2019684 (7779) |
| Unique reflections* | 105693 (7685) | 53486 (2350) |
| Multiplicity* | 13.3 (11.7) | 37.8 (3.3) |
| Completeness (%)* | 99.7 (98.4) | 92.7 (55.3) |
| Refinement | ||
| Resolution (Å) | 45.12–1.39 | |
| No. reflections | 105679 | |
| Rwork / Rfree | 0.171 / 0.193 | |
| No. atoms | ||
| Protein | 4692 | |
| Ligands | 72 | |
| Water | 597 | |
| B-factors | ||
| mean | 21.8 | |
| Protein | 20.6 | |
| Ligands | 30.8 | |
| Water | 29.5 | |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.006 | |
| Bond angles (°) | 1.12 | |
| Ramachandran plot | ||
| % favored | 97.9 | |
| % allowed | 2.1 | |
| % outliers | 0.0 |
*
Values in parentheses denote highest resolution shell