Table 1.
Data collection and refinement statistics
| Statistics | AcrIF23 (native, PDB: 7FIA) | AcrIF23 (selenourea-soaked) |
|---|---|---|
| Data collection | ||
| Space group | P41212 | P41212 |
| Cell dimensions | ||
| a, b, c (Å) | 65.569, 65.569, 95.053 | 65.986, 65.986, 96.424 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
| Resolution (Å) | 50–2.13 (2.21–2.13)a,b | 50–2.38 (2.47–2.38) |
| Rsym or Rmerge (%) | 10.4 (70.2) | 13.0 (150.9) |
| I/σ(I) | 34.8 (5.8) | 40.8 (2.6) |
| Completeness (%) | 100.0 (100.0) | 99.9 (99.2) |
| Redundancy | 24.6 (25.4) | 86.6 (35.4) |
| Refinement | ||
| Resolution (Å) | 30.99–2.13 | 46.66–2.38 |
| No. reflections | 12,148 | 8915 |
| Rwork/Rfreec | 0.2042/0.2338 | 0.2193/0.2321 |
| No. atoms | 1375 | 1337 |
| Protein | 1241 | 1235 |
| Ligand/ion | 0 | 20 |
| Water | 134 | 82 |
| B factors | 28.74 | 39.31 |
| Protein | 28.30 | 39.01 |
| Ligand/ion | 57.93 | |
| Water | 32.78 | 39.31 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.003 | 0.007 |
| Bond angles (°) | 0.60 | 1.03 |
| Ramachandran plot (%) | ||
| Favored | 98.10 | 98.09 |
| Allowed | 1.90 | 1.91 |
| Outliers | 0 | 0 |
| MolProbity score | 1.38 | 1.43 |
a
For each structure one crystal was used.
b
Values in parentheses are for highest-resolution shell.
c
Rfree was calculated with 5% of the reflections selected.