TABLE 1.
Data collection and refinement statistics of SpPaaI-WT, SpPaaI-CoA, SpPaaI-D52A, and SpPaaI-T68A
Statistics for the highest-resolution shell are shown in parentheses.
| SpPaaI-WT | SpPaaI-CoA | SpPaaI-D52A | SpPaaI-T68A | |
|---|---|---|---|---|
| Wavelength (Å) | 0.9537 | 0.9537 | 0.9196 | 0.9537 |
| Resolution range (Å) | 24.6–1.8 (1.90–1.80) | 44.5–2.2 (2.26–2.20) | 28.9–1.8 (1.90–1.80) | 25.6–2.0 (2.07–2.00) |
| Space group | C 2 2 21 | P1 | I 1 2 1 | C 2 2 2 |
| Unit cell | 46.3 118.5 86.6 | 50.1 71.8 82.4 82.6 81.4 79.6 | 45.0 45.6 112.4 90 94.7 90 | 46.4 119.2 48.2 |
| Unique reflections | 20,208 (1281) | 54,113 (4480) | 20,838 (2044) | 9,368 (913) |
| Multiplicity | 4.7 | 3.2 | 4.5 | 2.0 |
| Completeness (%) | 99.3 (99.5) | 95.7 (96.3) | 98.1 (98.1) | 99.7 (99.9) |
| Mean I/σ (I) | 7.7 (2.9) | 6.5 (2.3) | 21.6 (12.1) | 13.7 (8.7) |
| Wilson B-factor | 30.4 | 24.25 | 16.8 | 13.9 |
| Rpim | 0.046 (0.146) | 0.087 (0.459) | 0.025 (0.069) | 0.042 (0.071) |
| Model refinement | ||||
| Rwork | 0.218 (0.266) | 0.205 (0.237) | 0.185 (0.193) | 0.182 (0.197) |
| Rfree | 0.254 (0.315) | 0.236 (0.285) | 0.225 (0.281) | 0.220 (0.229) |
| Refined model | ||||
| Atoms | 1852 | 7703 | 1846 | 938 |
| Water molecules | 193 | 429 | 183 | 135 |
| No. of molecules in a.u. | 2 | 8 | 2 | 1 |
| Protein residues in absorbance units | 242 | 1001 | 242 | 122 |
| R.m.s. deviation | ||||
| R.m.s. (bonds) | 0.008 | 0.006 | 0.007 | 0.008 |
| R.m.s. (angles) | 1.05 | 1.00 | 1.02 | 0.97 |
| Ramachandran plot | ||||
| Ramachandran favored (%) | 98 | 98 | 97 | 98 |
| Ramachandran allowed (%) | 2 | 2 | 3 | 2 |
| Ramachandran outliers (%) | 0 | 0 | 0 | 0 |
| Average B factor (Å2) | 22.1 | 32.0 | 21.7 | 17.3 |
| Macromolecules | 21.4 | 31.6 | 20.8 | 16.2 |
| Solvent | 28.4 | 36.4 | 30.7 | 24.9 |
| PDB code | 4ZRF | 4ZRB | 4XY5 | 4XY6 |