Table 1.
Data collection and refinement statistics
| Unliganded | CP-Bound | PALA-Bound | |
|---|---|---|---|
| Data collection | |||
| Space Group | C2 | C2 | C2 |
| Cell Dimensions: | |||
| a, b, c (Å) | 253.5, 153.0, 51.1 | 251.9, 153.0, 51.2 | 189.7, 141.4, 114.8 |
| α, β, γ (°) | 90.0, 96.9, 90.0 | 90.0, 96.1, 90.0 | 90.0, 110.0, 90.0 |
| Resolution (Å)a | 50–2.20 (2.28– 2.20) | 50.0–2.10 (2.18–2.10) | 50–2.60 (2.69– 2.60) |
| Rsym(%)a | 0.088 (0.52) | 0.085 (0.61) | 0.126 (0.61) |
| Average (I/σ)a | 20.02 (3.21) | 22.55 (3.31) | 17.38 (2.98) |
| Completeness (%)a | 99.9 (99.8) | 100.0 (100.0) | 100.0 (100.0) |
| Redundancya | 7.2 (6.8) | 7.5 (7.5) | 7.2 (6.8) |
| Refinement | |||
| Resolution (Å) | 49.17–2.20 | 34.12–2.10 | 47.28–2.58 |
| Reflections | 98,205 | 111,454 | 88,161 |
| Rwork/Rfree | 0.17/0.20 | 0.17/0.20 | 0.18/0.22 |
| Number of atoms | |||
| Protein | 6,974 | 6,922 | 13,752 |
| Waters | 583 | 624 | 720 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.007 | 0.008 | 0.007 |
| Angles (°) | 1.01 | 1.06 | 0.74 |
| Mean B value (Å2) | 45.4 | 47.8 | 36.6 |
a
Values in parentheses are for the highest resolution shell