Table 1. Data Collection and Refinement Statistics.
| Data collection | Refinement | ||
| Wavelength (Å) | 0.9028 | Resolution limits (Å) | 37.35 – 1.7 |
| Cell dimensions (Å) | No. of used reflections | 79582 | |
| a | 62.83 | No. of protein atoms | 5243 |
| b | 88.36 | No. of ligand atoms | 24 |
| c | 72.96 | No of water atoms | 910 |
| α | 90.0 | R-factor (%) | 0.1657 |
| β | 106.62 | Rfree (%) | 0.1954 |
| γ | 90.0 | ||
| Space group | P21 | Ramachandran plot statistics | |
| Resolution range (Å) | 46.01 – 1.70 | Most favourable region (%) | 98% |
| No. of reflections | 327825 (46462) | Generously allowed regions (%) | 2% |
| Average I/σ | 12.4 (2.6) | Disallowed regions (%) | 0% |
| Completeness (%) | 99.8 (99.0) | r.m.s. deviations from ideal values | |
| Redundancy | 3.9 (3.8) | Bond distance (Å) | 0.005 |
| Rmerge (%) | 0.064 (0.474) | Angles (°) | 0.921 |
Values in parentheses indicate the specific values in the highest resolution shell.
R = Σ(∥Fobs|−scale |Fmodel∥)/Σ(|Fobs|).
Rmerge = ΣhklΣi|Ii(hkl)−<Ii(hkl)>|/ΣhklΣi<Ii(hkl)>, where the sum i is over all separate measurements of the unique reflection hkl.
Rfree as R-factor, but summed over a 4.96% test set of reflections.