Table 3. Crystallographic data statistics of 5° wedge with different doses, merge and S-SAD phasing statistics of lysozyme crystals for λ = 1.4 Å.
X-ray source: BL45XU; beam size: 18 µm (H) × 20 µm (V); detector distance: 140 mm; wedge/frame: 0.1°; and total wedge: 5°.
| 1 MGy @ 1.4 Å of 5° wedge | 2 MGy @ 1.4 Å of 5° wedge | 5 MGy @ 1.4 Å of 5° wedge | 10 MGy @ 1.4 Å of 5° wedge | 20 MGy @ 1.4 Å of 5° wedge | 40 MGy @ 1.4 Å of 5° wedge | |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Flux (photons s−1) | 1.51×1013 | 1.51×1013 | 1.51×1013 | 1.51×1013 | 1.51×1013 | 1.51×1013 |
| Average diffraction weighted dose/crystal (MGy)† | 0.25 | 0.49 | 1.2 | 2.5 | 4.9 | 8.85 |
| Max dose/crystal (MGy)† | 0.6 | 1.1 | 2.7 | 5.3 | 10.7 | 19.4 |
| Merging statistics | ||||||
| Number of crystals | 326 | 396 | 404 | 380 | 392 | 338 |
| Space group | P43212 | P43212 | P43212 | P43212 | P43212 | P43212 |
| Unit-cell dimensions (Å) | a = b = 77.62, c = 38.42 | a = b = 77.27, c = 38.42 | a = b = 77.28, c = 38.44 | a = b = 77.29, c = 38.44 | a = b = 77.33, c = 38.48 | a = b = 77.39, c = 38.48 |
| Resolution (Å) | 50–1.41 (1.50–1.41) | 50–1.41 (1.50–1.41) | 50–1.41 (1.50–1.41) | 50–1.41 (1.50–1.41) | 50–1.41 (1.50–1.41) | 50–1.41 (1.50–1.41) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) |
| 〈I/σ(I)〉 | 35.98 (3.03) | 47.71 (4.53) | 55.55 (6.66) | 52.12 (7.26) | 48.67 (5.90) | 35.74 (3.67) |
| Rmeas (%) | 14.0 (244.9) | 11.8 (206.0) | 9.7 (144.1) | 9.7 (117.4) | 10.1 (116.3) | 12.4 (138.7) |
| CC1/2 | 100.0 (91.9) | 100.0 (95.3) | 100.0 (97.7) | 100.0 (97.9) | 100.0 (97.3) | 100.0 (94.4) |
| Anomalous correlation | 12 (0) | 15 (0) | 20 (2) | 20 (2) | 20 (3) | 14 (−2) |
| SigAno | 0.959 (0.662) | 1.053 (0.679) | 1.128 (0.721) | 1.108 (0.748) | 1.027 (0.670) | 0.870 (0.561) |
†
The values are as reported from RADDOSE-3D v3.0.794.