Table 2. Crystallographic data statistics of 10° wedge with different doses, merge and S-SAD phasing statistics of lysozyme crystals for λ = 1.7 Å.
X-ray source: BL45XU; beam size: 18 µm (H) × 20 µm (V); detector distance: 140 mm; wedge/frame: 0.1°; and total wedge: 10°.
| 1 MGy @ 1.7 Å | 2 MGy @ 1.7 Å | 5 MGy @ 1.7 Å | 10 MGy @ 1.7 Å | 20 MGy @ 1.7 Å | 40 MGy @ 1.7 Å | |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Flux (photons s−1) | 8.17×1012 | 8.17×1012 | 8.17×1012 | 8.17×1012 | 8.12×1012 | 8.12×1012 |
| Average diffraction weighted dose/crystal (MGy)† | 0.49 | 0.98 | 2.5 | 4.8 | 9.8 | 20.5 |
| Max dose/crystal (MGy)† | 1.1 | 2.1 | 5.4 | 10.4 | 21.6 | 45.1 |
| Merging statistics | ||||||
| Number of crystals | 353 | 453 | 358 | 395 | 218 | 298 |
| Space group | P43212 | P43212 | P43212 | P43212 | P43212 | P43212 |
| Unit-cell dimensions (Å) | a = b = 77.28, c = 38.35 | a = b = 77.28, c = 38.38 | a = b = 77.29, c = 38.38 | a = b = 77.33, c = 38.39 | a = b = 77.38, c = 38.42 | a = b = 77.46, c = 38.47 |
| Resolution (Å) | 50–1.72 (1.82–1.72) | 50–1.72 (1.82–1.72) | 50–1.72 (1.82–1.72) | 50–1.72 (1.82–1.72) | 50–1.72 (1.82–1.72) | 50–1.72 (1.82–1.72) |
| 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)〉 | 72.42 (12.61) | 92.87 (18.00) | 97.73 (20.99) | 91.26 (22.19) | 62.44 (10.70) | 50.27 (7.61) |
| Rmeas (%) | 11.1 (80.1) | 10.0 (68.4) | 7.9 (49.2) | 9.3 (53.3) | 8.7 (57.2) | 13.2 (88.6) |
| CC1/2 | 100.0 (99.3) | 100.0 (99.7) | 100.0 (99.7) | 100.0 (99.7) | 100.0 (99.1) | 100.0 (98.0) |
| Anomalous correlation | 40 (10) | 48 (16) | 52 (20) | 49 (19) | 40 (2) | 31 (9) |
| SigAno | 1.533 (0.802) | 1.812 (0.892) | 1.873 (0.898) | 1.842 (0.994) | 1.245 (0.626) | 2.629 (0.642) |
| S-SAD phasing | Success | Success | Success | Success | Success | Success |
| Auto-build residues | 103 | 100 | 90 | 100 | 97 | 104 |
†
The values are as reported from RADDOSE-3D v3.0.794.