TABLE 1.
Data collection and refinement statistics
r.m.s.d., root mean square deviation; SIRAS, single isomorphous replacement with anomalous scattering (data set collected from crystals soaked in KAuCl4).
| SpvD4CS/A154/R161 | SpvD4CS/A154/G161/C73A | SpvD (Au SIRAS) | |
|---|---|---|---|
| Data collection | |||
| Wavelength (Å) | 0.97625 | 0.97949 | 0.92000 |
| Space group | P21 | P21 | P21 |
| Cell dimensions | |||
| a, b, c (Å) | 43.7, 51.81, 47.27 | 44, 51.97, 47.22 | 43.84, 52.11, 47.38 |
| α, β, γ (°) | 90, 107.41, 90 | 90, 107.7, 90 | 90, 107.84, 90 |
| Resolution range (Å) | 51.81–1.48 (1.56–1.48)a | 51.97–1.60 (1.69–1.60) | 41.73–2.25 (2.31–2.25) |
| Reflections, total | 195,684 (21,204) | 156,479 (23,249) | |
| Reflections, unique | 33,404 (4614) | 26,737 (3,893) | |
| I/σI | 12.1 (2.1) | 10.4 (1.9) | 18.1 (3.8) |
| Rmerge | 0.076 (0.869) | 0.104 (1.018) | 0.108 (0.531) |
| Completeness (%) | 99.1 (94.1) | 99.4 (99.2) | 100 (60.8)b |
| Multiplicity | 5.9 (4.6) | 5.9 (6.0) | 6.4 (4.2)b |
| Refinement | |||
| Rfactor/Rfree (%) | 16.96/20.15 | 16.32/19.73 | |
| No. of atoms | |||
| Protein | 1,556 | 1,713 | |
| Ligand/ion | 1 | 18 | |
| Water | 182 | 205 | |
| Bfactors | |||
| Protein | 22.07 | 19.96 | |
| Ligand/ion | 17.18 | 28.19 | |
| Water | 30.76 | 30.61 | |
| r.m.s.d. bond length (Å) | 0.0151 | 0.0164 | |
| r.m.s.d. bond angle (°) | 1.573 | 1.410 | |
| Ramachandran favored/outliers (%) | 98.9/0 | 98.1/0.5 | |
a Values in parentheses correspond to the highest resolution shell.
b Completeness and multiplicity values given for anomalous data.