Table 1. Data Collection and Refinement Statistics.
| Data collection | Refinement | ||
| Wavelength (Å) | 0.9181 | Resolution limits (Å) | 46.46-2.15 |
| Cell dimensions (Å) | No. of used reflections | 18527 | |
| a | 47.02 | No. of protein atoms | 2621 |
| b | 47.02 | No. of ligand atoms | 43 |
| c | 303.63 | No of water atoms | 222 |
| α | 90.0 | R-factor (%) | 21.83 |
| β | 90.0 | Rfree (%) | 26.71 |
| γ | 90.0 | ||
| Space group | P43212 | Ramachandran plot statistics | |
| Resolution range (Å) | 50.0– 2.15 | Most favourable region (%) | 97.2 |
| No. of reflections | 50783 (7357) | Generously allowed regions (%) | 2.5 |
| Average I/σ | 10.99 (2.46) | Disallowed regions (%) | 0.3 |
| Completeness (%) | 99.1 (99.9) | r.m.s. deviations from ideal values | |
| Redundancy | 3.48 (3.58) | Bond distance (Å) | 0.002 |
| Rmerge (%) | 9.9 (51.5) | Angles (°) | 0.614 |
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 5.93% test set of reflections.