Table 2.
Data collection and refinement statistics
| Crystallographic dataa | |
| Space group | C2 |
| Unit-cell parameters (Å, °) | a = 212.3, b = 68.9, c = 115.9, α = 90°, β = 123.0°, γ = 90° |
| Wavelength (Å) | 1.05 |
| Resolution (Å) | 30–3.40 (3.61–3.40) |
| Number of reflections | 33 549 (5012) |
| Number of unique reflections | 17 645 (2718) |
| Completeness (%) | 89.4 (83.9) |
| Averaged redundancy | 1.9 (1.84) |
| I/σi(I) | 9.68 (2.79) |
| Rsym(I) (%)b | 6.2 (31.8) |
| Refinement statistics | |
| Resolution range (Å) | 8–3.4 |
| Reflections | 16 761 (2066) |
| R-factor (%) | 27.5 (38.5) |
| Free R-factor (%) | 31.4 (43.0) |
| r.m.s. deviation | |
| Bond lengths (Å) | 0.0104 |
| Bond angles (°) | 1.87561 |
| Improper angles (°) | 4.56 |
| Mean B value (overall, Å2) | 70.4 |
aValues in parenthesis are statistics for the highest resolution shell.
bRsym = ∑|I − 〈I〉|/∑〈I〉, where I is the measured intensity of each reflection and 〈I〉 is the intensity averaged from several observations of symmetry-related reflections.