Table 2.
Crystallographic data collection and refinement statistics.
| Resolution (Å)a | 61.8-1.60 (1.63-1.60) |
| Space group | P21 |
| Cell dimensions | |
| a, b, c (Å) | 45.9, 96.5, 61.7 |
| α, β, γ (°) | 90.0 90.3 90.0 |
| No. of molecules per asymmetric unit | 2 |
| I/sigma-I | 16.8 (7.6) |
| Completeness (%) | 97.3 (94.9) |
| Rsym (%)b | 6.8 (20.0) |
| Structure refinement Resolution (Å) | 20.0 - 1.60 |
| No. of reflections | 65,359 |
| Rworkc | 0.169 |
| Rfreed | 0.197 |
| R.m.s. deviationse | |
| Bond-lengths (Å) | 0.02 |
| Bond-angles (°) | 2.13 |
| Ramachandran plot | |
| Most favored regions (%) | 97.1 |
| Additional allowed regions (%) | 2.5 |
| Outliners (%) | 0.4 |
| B-factors (Å2) | |
| Main chain | 11.6 |
| Side chain | 15.8 |
| Water | 20.4 |
a
Numbers in parenthesis refer to the outermost resolution bin.
b
Rsym = ΣhΣi | Ihi − Ih | / ΣhΣiIhi for the intensity (I) of i observation of reflection h.
c
Rwork = Σ | Fobs − Fcalc | / Σ | Fobs |, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively.
d
Rfree was calculated as Rwork, but with 5% of the amplitudes chosen randomly and omitted from the start of refinement.
e
R.m.s. deviations are deviations from ideal geometry.