Table 3.
Structure refinement statistics for SaSTP against the native P21212 and SAD data. SAD data collected at 0.97935 Å wavelength.
| Native | Selenomethionine | |
|---|---|---|
| Space group | P21212 | P212121 |
| Resolution range (Å) | 19.68–2.65 | 10–2.50 |
| NCS restraints | A to B & C to D | none |
| Number of reflections Rwork/Rfreea | 31351/1568 | 15989/799 |
| Atoms (total/water/metal) | 7780/298/10 | 3508/16/7 |
| Rwork (%)/Rfree (%) | 19.7/27.1 | 26.1/29.9 |
| rmsd bond length (Å) | 0.010 | 0.021 |
| rmsd bond angle (O) | 1.3 | 2.78 |
| Mean B-value (Å2) | 42.1 | 78.5 |
| Mean B-value (Å2), metal ions | 29.8 | 95.0 |
| Mean B-value (Å2), water molecules | 28.2 | 66.5 |
| Ramachandran plot | ||
| Residues in most favored region (%) | 94.6 | 71.9 |
| Residues in additionally and generously allowed regions | 5.4 | 25.3 |
a
R work = (Σ|Fobs − Fcalc|)/(Σ|Fobs|), where Fobs and Fcalc are observed and calculated structure factor amplitudes, respectively. Rfree is an R-factor for an unrefined subset of the data (5% of the data).