TABLE 1.
Data collection and refinement statistics
| Space group | P212121 |
|---|---|
| Cell dimensions | |
| a (Å) | 57.565 |
| b (Å) | 78.496 |
| c (Å) | 100.629 |
| No. of molecules per asymmetric unit | 1 |
| Number of unique reflections | 12,647 |
| Redundancy | 2.6 |
| Resolution range (Å) | 50.0-2.5 (2.50-2.59) |
| Rsyma | 0.095 (0.440)b |
| Data completeness (%) | 87.0 (91.0)b |
| R-factor (R free) | 0.212 (0.265) |
| Root mean square deviation from ideality | |
| Bond lengths (Å) | 0.008 |
| Bond angles (°) | 1.4 |
a
Rsym = Σ|(I-<I>)|/ΣI, where I is observed intensity. <I> is the average intensity from multiple observations of symmetry-related reflections
b
The numbers in the parentheses correspond to the highest resolution shell