TABLE 1.
Data collection, phasing, and refinement statistics
One crystal was used for each data set.
| Spa47Δ1–79 | Spa47Δ1–79 K165A | Spa47Δ1–79 E188A | Spa47Δ1–79 R350A | |
|---|---|---|---|---|
| Data collection | ||||
| Beamline | SSRL 7–1 | SSRL 14–1 | SSRL 14–1 | SSRL 14–1 |
| Wavelength (Å) | 1.1271 | 0.9795 | 0.9795 | 0.9795 |
| Space group | P21 | P21 | P21 | P21 |
| Cell dimensions | ||||
| a, b, c (Å) | 43.96, 153.92, 54.63 | 44.40, 154.06, 54.94 | 45.09, 152.60, 54.58 | 44.16, 153.66, 54.88 |
| α, β, γ (°) | 90.0, 109.83, 90.0 | 90.0, 110.29, 90.0 | 90.0, 110.58, 90.0 | 90.0, 110.14, 90.0 |
| Resolution (Å)a | 35–2.40 (2.49–2.40) | 40–2.15 (2.23–2.15) | 35–2.70 (2.80–2.70) | 40–1.80 (1.86–1.80) |
| No. of reflections | 26490 | 37547 | 18848 | 63430 |
| CC½ | 0.988 (0.400) | 0.997 (0.474) | 0.990 (0.601) | 0.999 (0.511) |
| I/σI | 8.2 (1.2) | 15.1 (1.6) | 9.6 (1.6) | 20.9 (1.3) |
| Completeness (%) | 99.5 (99.7) | 99.9 (100.0) | 99.6 (100.0) | 99.8 (100.0) |
| Redundancy | 7.0 (6.7) | 5.0 (4.3) | 4.3 (4.3) | 3.4 (3.3) |
| Refinement | ||||
| Resolution (Å) | 35–2.40 (2.49–2.40) | 40–2.15 (2.23–2.15) | 35–2.70 (2.80–2.70) | 40–1.80 (1.86–1.80) |
| Rwork/Rfree | 0.196/0.237 | 0.194/0.232 | 0.200/0.259 | 0.178/0.216 |
| No. of atoms | ||||
| Protein | 5274 | 5319 | 5275 | 5265 |
| Ligand/ion | 10 | 10 | 10 | 10 |
| Water | 209 | 374 | 106 | 449 |
| B-factors | ||||
| Protein | 49.8 | 42.6 | 49.1 | 40.2 |
| Ligand/ion | 89.3 | 73.0 | 97.3 | 85.3 |
| RMSDs | ||||
| Bond lengths (Å) | 0.004 | 0.003 | 0.004 | 0.007 |
| Bond angles (°) | 0.887 | 0.710 | 0.940 | 1.140 |
| Ramachandran | ||||
| Preferred (%) | 98.5 | 97.8 | 97.1 | 97.9 |
| Outliers (%) | 0 | 0 | 0 | 0 |
| PDB code | 5SWJ | 5SYP | 5SWL | 5SYR |
a Values in parentheses are for the highest resolution shell.