Table 2. X-ray diffraction data-collection and refinement statistics.
| DAPK1–RSV | DAPK1–PIC | DAPK1–RSV–MES | |
|---|---|---|---|
| Crystal data | |||
| Beamline | BL-17A, PF | NW12A, PF-AR | BL-17A, PF |
| Resolution range (Å) | 41.4–1.65 (1.71–1.65) | 41.3–1.75 (1.82–1.75) | 41.3–1.40 (1.45–1.40) |
| Space group | P212121 | P212121 | P212121 |
| a, b, c (Å) | 46.9, 62.2, 88.2 | 46.8, 61.7, 87.5 | 46.8, 62.3, 88.3 |
| Observed reflections | 209947 (21180) | 107637 (4668) | 268272 (17428) |
| Unique reflections | 30997 (2999) | 24148 (1551) | 51220 (4865) |
| Completeness (%) | 97.3 (95.5) | 92.5 (60.8) | 99.3 (96.0) |
| R meas (%) | 4.9 (57.8) | 5.1 (52.5) | 3.5 (53.7) |
| R p.i.m. (%) | 1.9 (21.5) | 2.3 (29.2) | 1.5 (27.1) |
| Multiplicity | 6.8 (7.1) | 4.5 (3.0) | 5.2 (3.6) |
| 〈I/σ(I)〉 | 24.1 (3.5) | 20.4 (2.5) | 27.3 (2.5) |
| CC1/2 | 0.999 (0.881) | 0.999 (0.781) | 1.000 (0.805) |
| Refinement data | |||
| R/R free (%) | 17.5/19.9 | 17.3/20.8 | 17/18.8 |
| R.m.s.d., bonds (Å) | 0.006 | 0.006 | 0.006 |
| R.m.s.d., angles (°) | 0.86 | 0.86 | 0.91 |
| Average B factor (Å2) | |||
| Overall | 24.8 | 24.5 | 20.1 |
| Protein | 23.9 | 23.7 | 18.8 |
| Ligand | 25.4 | 23.5 | 19.3 |
| Water | 33.1 | 31.9 | 30 |
| MES | — | — | 20.2 |
| Ramachandran plot (%) | |||
| Favored | 97.1 | 96.3 | 97.5 |
| Allowed | 2.5 | 3.7 | 2.2 |
| PDB code | 7ccu | 7ccv | 7ccw |