Table 1.
X-ray data collection and refinement statistics
| Data collection statistics | |
| X-ray source | ESRF ID14-2 |
| Wavelength (Å) | 0.934 |
| Resolution (Å) | 19.6–1.48 |
| Space group | P 21 |
| Unit cell a, b, c (Å) α, β, γ (deg) | 47.66, 120.23, 60.55 90.00 90.67 90.00 |
| Observations total/unique | 417 970/109 178 |
| Completenessa (%) (last shell) | 96.5 (75.8) |
| Rsyma,b (last shell) | 7.6 (30.4) |
| 〈I〉/σ(I)a (last shell) | 11.32 (2.88) |
| Refinement statistics | |
| Resolution (Å) | 19.6–1.48 |
| Rworkc/Rfreec | 0.163/0.192 |
| Rmsd bonds/angles (Å/deg) | 0.013/1.45 |
| Mean B (Å2) | 22.57 |
| aCompleteness, Rsym and 〈I/σ(I)〉 are given for all data and for the highest-resolution shell: 1.49–1.48 Å. | |
| bRsym=∑j∣Ij−〈Ij〉∣/∑jIj, where 〈Ij〉 is the average intensity of reflection j for its symmetry equivalents; values in parentheses are for the highest-resolution shell. | |
| cRwork=∑∣Fobs∣−k∣Fcalc∣/∑∣Fobs∣. In all, 5% of randomly chosen reflections were used for the calculation of Rfree. | |