Table 1. Data collection and refinement statistics.
Statistics for the highest resolution shell are shown in parentheses.
|
|
E2-BeF3− | E2-AlF4− |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 1.0 | 1.0 |
| Space group | P 21 21 2 | P 21 21 2 |
| Cell dimensions | ||
| a, b, c (Å) | 89.0 94.5 128.8 | 89.6 93.7 128.3 |
| a, b, g (°) | 90 90 90 | 90 90 90 |
| Resolution (Å) | 47.3–3.1(3.22–3.11) | 45.6–3.3(3.37–3.25) |
| Rmerge (%) | 11.4 (276.3) | 15.5 (246) |
| I / σI | 17.8 (1.12) | 8.5 (0.98) |
| CC1/2 | 1 (0.475) | 0.99 (0.37) |
| Completeness (%) | 97.3 (99.8) | 99.2 (99.9) |
| Redundancy | 13.3 (13.8) | 6.1 (6.6) |
| Refinement | ||
| Resolution (Å) | 47.3–3.1(3.22–3.11) | 45.6–3.3(3.37–3.25) |
| No. reflections | 19,643 (1963) | 17,466 (1714) |
| Rwork / Rfree (%) | 24.4/26.8 | 21.8/25.5 |
| No. of atoms | ||
| Protein | 4,695 | 4,695 |
| Ligand/ion | 5 | 6 |
| Water | 10 | 0 |
| Average B-factors | ||
| Protein | 135.91 | 152.54 |
| Ligand/ion | 84.15 | 86.47 |
| Solvent | 79.62 | |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.004 | 0.003 |
| Bond angles (°) | 0.77 | 0.83 |
| Ramachandran statistics | ||
| Favoured (%) | 97.8 | 96.9 |
| Allowed (%) | 2.2 | 3.1 |
| Outliers (%)ClashscoreMolProbity score | 0.01.050.85 | 0.07.891.62 |