Table 1.
Data collection and refinement statistics
| Data collection complex | E125Q–ɛA | Wild-type ɛA | Wild-type pyr |
|---|---|---|---|
| Wavelength, Å | 1.01 | 1.01 | 1.00 |
| Resolution limit, Å | 2.1 | 2.4 | 2.4 |
| Total observations | 247,464 | 167,384 | 100,868 |
| Unique observations | 18,163 | 12,133 | 13,252 |
| Rsym | 0.042 | 0.043 | 0.071 |
| Rsym (last shell) | 0.201 | 0.137 | 0.253 |
| |/sigma (last shell) | 6.4 | 12.1 | 3.5 |
| Completeness (overall) | 0.993 | 0.994 | 0.861 |
| Completeness (last shell) | 0.978 | 0.997 | 0.756 |
| Model refinement | |||
| Rwork/Rfree | 0.230/0.259 | 0.239/0.276 | 0.219/0.282 |
| Resolution: | 500–2.1 Å | 500–2.4 Å | 500–2.4 Å |
| rmsd from stereochemical target values: | |||
| rmsd, bond length, Å | 0.006 | 0.006 | 0.006 |
| rmsd, bond angles, ° | 1.22 | 1.20 | 1.20 |
Rsym = ∑j|/j − </j>|/∑j/j, where </j> is the average intensity of reflection j for its symmetry equivalents. Rwork and Rfree = ∑|Fo − kFc/∑Fo, where Fo and Fc are the observed and calculated structure factor amplitudes. Rfree was calculated with 10% of reflections against which the model was not refined. The Rfree test set for each complex contained the same reflections. rmsd, root-mean-square deviation.