TABLE 1.
Data collection and refinement
| Parameter | Crystal at pH 5 | Crystal transferred to pH 8 |
|---|---|---|
| Space group | I 213 | I 213 |
| Cell dimensions | a = b = c = 103.8 Å, α = β = γ = 90° | a = b = c = 103.7 Å, α = β = γ = 90° |
| Resolution range (Å) | 36.0-1.5 | 32.8-1.15 |
| Completeness (last shell) | 0.89 (0.89) | 0.95 (0.94) |
| Rsym (last shell) | 0.06 (0.19) | 0.09 (0.41) |
| R-factor (last shell) | 0.16 (0.22) | 0.12 (0.18) |
| R-free (last shell) | 0.16 (0.26) | 0.13 (0.18) |
| No. of atoms (nonhydrogen) | 1,454 | 1,543 |
| No. of reflections used in refinement | 25,236 | 58,983 |
| Fraction of reflections used for R-free calculation | 0.05 | 0.05 |
| Solvent content | 46.5 | 46.7 |
| Mean B-value | 14.4 | 13.32 |
| Ramachandran plot of nonglycine and nonproline residues | ||
| Most favorable regions | 117 (85%) | 112 (87.5%) |
| Additional allowed regions | 21 (15%) | 16 (12.5%) |
| Generously allowed and disallowed regions | None | None |
| RMS deviations from ideal values | ||
| Bond distance (Å) | 0.008 | 0.009 |
| Angles | 1.2° | 1.5° |