Table 2.
Selected crystallographic data and statistics
| SeMet | Native | |||
|---|---|---|---|---|
| Data collection and phasing | ||||
| Wavelength (λ) | 0.9797 | 0.9798 | 1.02 | 1.116 |
| Resolution (Å) | 50.0–2.60 | |||
| Rsyma | 0.092 (0.22)b | 0.06 (0.19) | 0.07 (0.21) | 0.046 (0.14) |
| I/σ(I) | 12.3 (4.1) | 16.1 (5.5) | 14.5 (4.7) | 25.6 (8.4) |
| Total reflections (#) | 43794 | 44245 | 43757 | 54688 |
| Unique reflections (#) | 12590 | 12712 | 12621 | 14174 |
| Completeness (%) | 100 (100) | 99.9 (100) | 100 (100) | 100 (99.8) |
| Selenium sites (#) | 10 | |||
| Overall figure of meritc | 0.52 | |||
| Native MepR refinement statistics | ||||
| Resolution range (Å) | 50.0–2.40 | |||
| Rwork/Rfree(%)d | 23.9/28.8 | |||
| Atoms (#) | ||||
| Protein | 2128 | |||
| Sulphate ions | 5 | |||
| Solvent | 196 | |||
| B factors (Å2) | 38.2 | |||
| Rmsd | ||||
| Bond lengths (Å) | 0.006 | |||
| Bond angles (°) | 1.007 | |||
| B for bonded main-chain atoms (Å2) | 1.397 | |||
| Ramachandran analysis | ||||
| Most favoured (%) | 95.9 | |||
| Add. allowed (%) | 4.1 | |||
| Gen. allowed (%) | 0.0 | |||
| Disallowed (%) | 0.0 |
aRsym = ∑∑|Ihkl − Ihkl(j)|/∑Ihkl, where Ihkl(j) is the observed intensity and Ihkl is the final average intensity value.
bValues in parentheses are for the highest resolution shell.
cFigure of Merit = <|ΣP(α)eiα/ΣP(α)|>, where α is the phase and P(α) is the phase probability distribution.
dRwork = Σ||Fobs| − |Fcalc||/Σ|Fobs| and Rfree = Σ||Fobs| − |Fcalc||/Σ|Fobs|; where all reflections belong to a test set of 5% randomly selected reflections.