TABLE 1.
Crystallographic statisticsa
| Dataset | SeMet | SeMet (remote) | SeMet (inflection) |
|---|---|---|---|
| Resolution (Å) | 50-2.50 (2.59-2.50) | 50-3.10 (3.21-3.10) | 50-3.15 (3.26-3.15) |
| X-ray source | 22-ID (SER-CAT) | 19-ID (SBC-CAT) | 19-ID (SBC-CAT) |
| Energy (eV) | 12,660 | 12,690 | 12,658 |
| Wavelength (Å) | 0.97931 | 0.97702 | 0.97948 |
| Completeness (%) | 99.1 (100) | 99.2 (99.9) | 99.1 (99.7) |
| Avg redundancy | 7.9 (7.8) | 7.7 (7.8) | 5.4 (5.5) |
| Rsym (%) | 8.2 (44.0) | 10.9 (47.3) | 11.1 (50.1) |
| <I>/<σI> | 19.3 (5.3) | 16.5 (3.7) | 13.7 (3.2) |
| No. of observed/unique reflections (anomalous pairs separate) | 189,234/23,962 | 104,503/13,560 | 72,666/13,383 |
| Dimensions of P41212 cell | |||
| a (Å) | 72.6 | 74.0 | |
| b (Å) | 72.6 | 74.0 | |
| c (Å) | 136.8 | 143.2 | |
| α, β, γ (°) | 90 | 90 | |
| RMS deviations | |||
| Bond lengths (Å) | 0.011 | ||
| Bond angles (o) | 1.298 | ||
| Ramachandran | |||
| Favored (%) | 92.4 | ||
| Allowed (%) | 7.6 | ||
| Mean B-value (Å2) for protein | 45.2 | ||
| Main chain | 44.2 | ||
| Side chain | 46.2 | ||
| No. of protein atoms (no H) | 2,757 | ||
| No. waters | 80 | ||
| No. SO4 | 2 | ||
| Mean B-value of all atoms | 45.2 | ||
| No. refl. refined/no. free | 12,338/754 | ||
| Rwork/Rfree (%) | 22.5 (24.1)/29.1 (30.2) |
a
Values in parentheses indicate the highest-resolution bin. Rsym=∑h∑i|Ih,i−〈Ih〉|/∑h∑i|Ih,i|, where Ih,i is the ith intensity measurement of reflection h, and 〈Ih〉 is the average intensity of that reflection. Rwork/Rfree = Σh|FP − Fc|/Σh|Fp|, where Fc is the calculated and Fp is the observed structure factor amplitude of reflection h for the working set and free set, respectively. refl., reflections.