TABLE 1.
Summary of data collection and refinement statistics
Rmerge = Σ|Ih − <Ih>|ΣIh, where <Ih> is the average intensity over symmetry equivalent measurements. R factor = Σ|Fobs − Fcalc|/ΣFobs, where summation is data used in refinement. Rfree was calculated with data not used in refinement (5%). The numbers in parentheses represent values in the highest resolution shell.
| Native | SeMet | |
|---|---|---|
| Space group | P43212 | P43212 |
| Unit cell (Å) | a = 89.1, c = 117.9 | a = 89.3, c = 118.2 |
| Wavelength (Å) | 0.97918 | 0.97947 |
| Resolution (Å) | 50–2.6 | 50–3.2 |
| Completeness (%) | 99.7 (99.9) | 99.9 (100) |
| Rmerge | 0.09 (0.99) | 0.156 (0.922) |
| Mean I/σ | 14.5 (1.4) | 23.9 (3.3) |
| Redundancy | 3.4 (3.2) | 13.6 (11.7) |
| Unique reflections | 18,685 | 8,250 |
| Single anomalous diffraction phasing | ||
| Number of selenium sites | 2 | |
| Resolution (Å) | 5.0 | |
| Molecular replacement | ||
| Model | 1KCF | |
| Resolution (Å) | 2.9 | |
| SeMet/model phase combination | ||
| Final overall figure of merit | 0.669 | |
| Final total log likelihood gradient map | −86,084 | |
| Refinement | ||
| Rfree | 0.264 | |
| Rwork | 0.223 | |
| Number of atoms | ||
| Protein | 2112 | |
| Mg2+ | 2 | |
| Tartrate | 10 | |
| Solvent | 35 | |
| Root mean square deviation | ||
| Bond length (Å) | 0.008 | |
| Bond angles (°) | 1.270 | |
| Ramachandran plot (%) | ||
| Favored | 94.4 | |
| Allowed | 5.6 | |