Table 1.
Data collection and refinement statistics for the wild-type and T264A HK853cp-BeF3 −-RR468 complexa
| Wild-type HK853cp-BeF3 −-RR468 | T264A HK853cp-BeF3 −-RR468 | |
|---|---|---|
| Data collection | ||
| Space group | C 1 2 1 | C 1 2 1 |
| Cell dimensions | ||
| a, b, c (Å) | 177.97, 98.38, 72.05 | 178.46, 98.34, 71.46 |
| α, β, γ (°) | 90.0, 110.5, 90.0 | 90.0, 109.8, 90.0 |
| Resolution (Å) | 49.19–2.68 (2.78–2.68) | 45.50–3.63 (3.76–3.63) |
| R-meas | 0.081 (0.886) | 0.165 (0.614) |
| I /σI | 20.73 (3.14) | 6.56 (2.41) |
| Completeness (%) | 100 (100) | 100 (97) |
| Unique reflections | 32,771 (3254) | 13,230 (1272) |
| Redundancy | 7.7 (7.7) | 4.2 (4.0) |
| Refinement | ||
| Resolution (Å) | 49.19–2.68 (2.78–2.68) | 45.50–3.63 (3.76–3.63) |
| Unique reflections | 32,762 (3254) | 13,230 (1272) |
| R work/R free | 0.182/0.222 | 0.208/0.240 |
| No. of atoms | 5714 | 5462 |
| Protein | 5499 | 5398 |
| Ligand/ion | 125 | 64 |
| Water | 90 | 0 |
| Average B-factors | 64.55 | 103.22 |
| Protein | 64.45 | 103.16 |
| Ligand/ion | 77.24 | 108.27 |
| Water | 53.23 | |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.005 | 0.002 |
| Bond angles (°) | 0.81 | 0.56 |
| Ramachandran | ||
| Favored (%) | 95.6 | 93.8 |
| Outliers (%) | 0.7 | 0.3 |
aValues in parentheses are for highest-resolution shell