Table 1.
Crystallographic data collection and refinement statistics.
| Pcore form 1 (PDB ID: 5OIX) | Pcore form 2 (PDB ID: 5OIY) | |
|---|---|---|
| Data collection | ||
| Space group | P 1 21 1 | P 21 21 21 |
| Cell dimensions | ||
| a, b, c (Å) | 29.0, 110.4, 38.7 | 37.8, 45.4, 116.8 |
| α, β, γ (°) | 90, 95.6, 90 | 90, 90, 90 |
| Resolution (Å) | 36.4–1.6 (1.67–1.61)* | 42.4–2.2 (2.28–2.20) |
| CC (1/2) | 1.0 (0.5) | 1.0 (0.7) |
| R merge | 4.6 (101.4) | 11.0 (275.8) |
| R pim | 2.9 (65.3) | 3.3 (81.0) |
| I/σI | 13.9 (1.4) | 11.9 (1.3) |
| Completeness (%) | 99.3 (99.7) | 98.7 (97.1) |
| Redundancy | 3.3 (3.3) | 12.2 (12.4) |
| Refinement | ||
| Resolution (Å) | 36.4–1.6 | 42.4–2.2 |
| No. reflections | 31086 (3078) | 10636 (1033) |
| R work /R free | 17.9/20.3 | 24.8/26.5 |
| No. atoms | ||
| Protein | 1640 | 1586 |
| Ligand | 6 | 0 |
| Solvent | 242 | 67 |
| B-factors (Å2) | ||
| Protein | 34.6 | 51.6 |
| Ligand | 71.1 | - |
| Solvent | 51.0 | 51.2 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.009 | 0.007 |
| Bond angles (°) | 1.26 | 1.26 |
| Ramachandran plot quality (%) | ||
| Favoured region | 100.0 | 100.0 |
| Allowed region | 0 | 0 |
| Outliers | 0 | 0 |
*Highest resolution shell is shown in parenthesis.