Table 1. Data collection and processing.
| Data collection | |
| Diffraction source | NCI beamline, PAL-XFEL |
| Wavelength (Å) | 1.305 |
| Temperature (K) | 296.15–298.15 |
| Photons per pulse | ∼5 × 1011 |
| Detector | MX225-HS |
| Crystal-to-detector distance (mm) | 123 |
| No. of collected images | 85901 |
| No. of hits | 27413 |
| No. of indexed images | 17411 |
| No. of indexed patterns | 22302 |
| Space group | P43212 |
| a, b, c (Å) | 79.48, 79.48, 38.48 |
| α, β, γ (°) | 90, 90, 90 |
| Resolution range (Å) | 80.0–2.10 (2.17–2.10) |
| No. of unique reflections | 7521 (724) |
| Completeness (%) | 100 (100) |
| Redundancy | 590.7 (377.5) |
| SNR | 7.38 (1.57) |
| CC | 0.9866 (0.4766) |
| CC* | 0.9966 (0.8034) |
| R split (%)† | 10.44 (71.03) |
| Overall B factor from Wilson plot (Å2) | 46.9 |
| Refinement | |
| Resolution (Å) | 39.74–2.10 (2.26–2.10) |
| σ cutoff | F > 1.35σ(F) |
| Final R work ‡ | 0.220 (0.3563) |
| Final R free § | 0.249 (0.3833) |
| B factor (averaged) | |
| Protein | 43.87 |
| Water | 46.45 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.003 |
| Bond angles (°) | 0.664 |
| Ramachandran plot (%) | |
| Favoured | 97.64 |
| Allowed | 2.36 |
†
‡
R
work
∑||F
obs| − |F
calc||/∑|F
obs|, where F
obs and F
calc are the observed and calculated structure-factor amplitudes, respectively.
§
R free was calculated as R work using a randomly selected subset (9.47%) of unique reflections not used for structure refinement.