Table 1. Crystallographic data statistics of 10° 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: 10°.
| 1 MGy @ 1.4 Å | 2 MGy @ 1.4 Å | 5 MGy @ 1.4 Å | 10 MGy @ 1.4 Å | 20 MGy @ 1.4 Å | 40 MGy @ 1.4 Å | |
|---|---|---|---|---|---|---|
| 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)† | 0.49 | 0.97 | 2.4 | 4.9 | 9.7 | 17.7 |
| Max dose/crystal (MGy)† | 1.1 | 2.1 | 5.3 | 10.6 | 21.3 | 38.8 |
| Merging statistics | ||||||
| Number of crystals | 335 | 400 | 404 | 219 | 316 | 348 |
| Space group | P43212 | P43212 | P43212 | P43212 | P43212 | P43212 |
| Unit-cell dimensions (Å) | a = b = 77.26, c = 38.42 | a = b = 77.28, c = 38.43 | a = b = 77.30, c = 38.44 | a = b = 77.33, c = 38.45 | a = b = 77.39, c = 38.51 | a = b = 77.44, c = 38.50 |
| 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)〉 | 50.42 (4.04) | 65.27 (5.55) | 72.65 (7.47) | 49.59 (4.95) | 45.41 (3.31) | 33.86 (2.12) |
| Rmeas (%) | 14.4 (273.5) | 12.9 (246.7) | 10.7 (171.2) | 10.3 (143.3) | 13.7 (212.9) | 21.0 (297.2) |
| CC1/2 | 99.9 (95.4) | 100.0 (97.4) | 100.0 (98.4) | 100.0 (96.6) | 100.0 (93.7) | 100.0 (85.9) |
| Anomalous correlation | 15 (−2) | 20 (−2) | 26 (4) | 20 (0) | 16 (2) | 11 (−2) |
| SigAno | 1.073 (0.647) | 1.211 (0.680) | 1.273 (0.696) | 1.039 (0.641) | 0.954 (0.586) | 0.855 (0.506) |
| S-SAD phasing | Success | Success | Success | Success | Success | Failure |
| Auto-build residues | 127 | 121 | 108 | 99 | 102 | – |
†
The values are as reported from RADDOSE-3D v3.0.794.