TABLE 1.
Data collection and refinement statistics
| SeMet-substituted wild type | S177A | |
|---|---|---|
| Data collection | ||
| Space group | P212121 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | 93.1, 107.7, 150.8 | 89.9, 107.4, 152.3 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Wavelength (Å) | 0.979 | 0.979 |
| Resolution (Å) | 46.5-2.5 (2.64-2.50)a | 40.0-2.6 (2.64-2.60) |
| Rsym (%) | 9.3 (43.2) | 9.4 (47.0) |
| I/σI | 6.1 (1.6) | 30.0 (5.1) |
| Completeness (%) | 99.9 (100.0) | 93.2 (89.0) |
| Redundancy | 6.0 (6.0) | 5.7 (5.9) |
| Wilson B factor (Å2) | 45.8 | 52.6 |
| Refinement | ||
| Resolution (Å) | 46.5-2.5 (2.57-2.50) | 40.0-2.6 (2.66-2.60) |
| No. reflections | 50,331 (3,387) | 40,953 (2,600) |
| Rwork/Rfree (%) | 17.6 (26.2)/24.7 (36.3) | 18.4 (26.2)/25.6 (34.9) |
| No. atoms | ||
| Protein | 9,479 | 9,494 |
| Ligand/ion | 16 | 19 |
| Water | 273 | 139 |
| B factors (Å2) | ||
| Protein | 37.8 | 48.2 |
| Ligand/ion | 58.5 | 59.7 |
| Water | 33.4 | 37.1 |
| r.m.s. deviations | ||
| Bond lengths (Å) | 0.015 | 0.013 |
| Bond angles (°) | 1.995 | 1.827 |
| ESUb (Å) | 0.197 | 0.247 |
| Protein Data Bank code | 4ISS | 4IST |
a Numbers enclosed in parentheses are for the highest resolution shells.
b Estimated overall coordinate error based on maximum likelihood.