Table 1. Data collection and processing.
Values in parentheses are for the outer shell.
| Data set | Apo GPX4WT | GPX4C66S–(S)-ML162 |
|---|---|---|
| PDB code | 6hn3 | 6hkq |
| Diffraction source | Beamline 14.1, HZB | Rigaku MicroMax-007 HF |
| Wavelength (Å) | 0.9184 | 1.5418 |
| Temperature (K) | 100 | 100 |
| Detector | PILATUS3 6M | PILATUS 200K |
| Crystal-to-detector distance (mm) | 149 | 60 |
| Rotation range per image (°) | 0.1 | 0.1 |
| Total rotation range (°) | 2 × 180 | 155.6 |
| Space group | P1 | P212121 |
| a, b, c (Å) | 32.8, 35.2, 37.8 | 32.7, 57.3, 81.3 |
| α, β, γ (°) | 103.2, 112.3, 91.8 | 90.0, 90.0, 90.0 |
| Mosaicity (°) | 0.122 | 0.679 |
| Resolution range (Å) | 33.97–1.01 (1.03–1.01) | 46.81–1.54 (1.59–1.54) |
| No. of unique reflections | 79169 | 20009 |
| Completeness (%) | 94.7 (87.6) | 86.6 (72.1)† |
| Multiplicity | 1.8 (1.6) | 10.5 (6.7) |
| 〈I/σ(I)〉 | 14.6 (1.8)‡ | 20.2 (2.4) |
| CC1/2 (outer shell) | 0.925 | 0.808 |
| R merge | 0.04 (0.34) | 0.10 (0.90) |
| R r.i.m. | n.d. | 0.11 (0.97) |
| Overall B factor from Wilson plot (Å2) | 12.3 | 12.3 |
†
The completeness was <93% in the outer shell owing to a non-optimal data-collection strategy. The data completeness was above 93% for all shells up to 2.24 Å resolution.
‡
I/σ(I) in the outer shell is <2.0 Å, but data were added because CC1/2 was 0.925 in the outer shell (0.999 for the complete data set). I/σ(I) falls below 2.0 at a resolution of 1.06 Å.