Table 1. X-ray data-collection and refinement statistics.
| Pals1PDZCrb1ICD complex | Ligand-free Pals1PDZ | |
|---|---|---|
| Data collection | ||
| Space group | P4122 | P43212 |
| Unit-cell parameters () | a = b = 74.7, c = 42.7 | a = b = 43.1, c = 89.6 |
| Resolution () | 52.841.23 (1.261.23) | 39.591.80 (1.851.80) |
| Completeness (%) | 99.7 (98.7) | 99.7 (99.2) |
| Multiplicity | 6.2 (5.3) | 6.8 (6.9) |
| R p.i.m. | 0.018 (0.465) | 0.026 (0.543) |
| I/(I) | 17.7 (1.9) | 5.7 (1.3) |
| Total No. of observations | 220391 (13452) | 59679 (4355) |
| No. of unique reflections | 35570 (2559) | 8766 (630) |
| CC1/2 | 0.999 (0.723) | 0.999 (0.605) |
| Structure refinement | ||
| Copies in asymmetric unit | 1 | 1 |
| R work (%) | 16.80 | 20.39 |
| R free (%) | 18.32 | 22.35 |
| No. of protein atoms | 782 | 633 |
| No. of ligand atoms | 129 | 0 |
| No. of solvent atoms | 178 | 43 |
| Mean B factor (2) | 22.19 | 43.2 |
| R.m.s.d., bonds () | 0.015 | 0.002 |
| R.m.s.d., angles () | 1.936 | 0.638 |
| Ramachandran plot (%) | ||
| Favoured | 93.4 | 97.6 |
| Allowed | 5.0 | 2.4 |
| Outliers | 1.6 | 0 |