Table 1.
Data collection and refinement statistics.
| ELIC-BrEtOH-PPAa | ELIC- BrEtOHa | |
|---|---|---|
| Data collection | ||
|
| ||
| Space group | P21 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 105.9, 266.8, 111.1 | 105.7, 266.9, 111.4 |
| α, β, γ (°) | 90, 107.1, 90 | 90, 106.9, 90 |
| Wavelength (Å) | 0.9195 | 0.9195 |
| Resolution (Å) | 39.61–3.10 (3.15–3.10) | 39.63–3.40 (3.47–3.40) |
| Rpim (%) | 3.1 (81.0) | 7.2 (95.2) |
| Rmerge (%) | 18.4 | 46.7 |
| CC1/2 | 0.999 (0.600) | 0.998 (0.424) |
| <I/σ> | 19.0 (1.2) | 12.2 (1.1) |
| No. reflections | 3881779 (195188) | 3480330 (167577) |
| Completeness (%) | 99.9 (99.5) | 99.9 (99.8) |
| Redundancy | 36.5 (37.4) | 43.1 (36.9) |
| Wilson B factors (Å2) | 115.9 | 104.3 |
| Anomalous (Å) | 5.5 | 6.3 |
|
| ||
| Refinement | ||
|
| ||
| Resolution (Å) | 30 – 3.10 | 30 – 3.40 |
| No. reflections | 210329 | 159600 |
| Rwork | 0.1996 | 0.2150 |
| Rfree | 0.2387 | 0.2588 |
| No. atoms | ||
| Protein | 25160 | 25160 |
| Solvent | 125 | 130 |
| BrEtOH | 128 | 128 |
| PPA | 40 | – |
| B-factors (Å2) | ||
| Proteins | 118.1 | 117.4 |
| Solvent | 152.2 | 146.6 |
| BrEtOH | 131.2 | 129.1 |
| PPA | 102.3 | – |
| R.m.s deviations | ||
| Bond lengths (Å) | 0.006 | 0.003 |
| Bond angles (°) | 1.328 | 0.842 |
|
| ||
| PDB code | 5SXU | 5SXV |
a
merged from 2 datasets with anomalous scaling.