Table 4. Crystallographic data statistics of 5° 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) µm; detector distance: 140 mm; wedge/frame: 0.1°; and total wedge: 5°.
| 1 MGy @ 1.7 Å of 5° wedge | 2 MGy @ 1.7 Å of 5° wedge | 5 MGy @ 1.7 Å of 5° wedge | 10 MGy @ 1.7 Å of 5° wedge | 20 MGy @ 1.7 Å of 5° wedge | 40 MGy @ 1.7 Å of 5° wedge | |
|---|---|---|---|---|---|---|
| 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)† | 0.25 | 0.49 | 1.3 | 2.4 | 4.9 | 10.3 |
| Max dose/crystal (MGy)† | 0.6 | 1.1 | 2.7 | 5.2 | 10.8 | 22.6 |
| Merging statistics | ||||||
| Number of crystals | 353 | 450 | 349 | 387 | 390 | 329 |
| Space group | P43212 | P43212 | P43212 | P43212 | P43212 | P43212 |
| Unit-cell dimensions (Å) | a = b = 77.27, c = 38.35 | a = b = 77.27, c = 38.38 | a = b = 77.28, c = 38.37 | a = b = 77.30, c = 38.37 | a = b = 77.33, c = 38.40 | a = b = 77.38, c = 38.44 |
| 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 (99.9) | 100.0 (100.0) | 100.0 (100.0) |
| 〈I/σ(I)〉 | 51.33 (9.34) | 66.62 (13.59) | 72.36 (16.67) | 73.50 (21.40) | 74.40 (17.56) | 53.38 (12.45) |
| Rmeas (%) | 11.1 (79.4) | 9.7 (65.1) | 7.4 (44.2) | 8.0 (40.6) | 6.9 (33.1) | 8.8 (41.0) |
| CC1/2 | 100.0 (98.8) | 100.0 (99.4) | 100.0 (99.6) | 100.0 (99.7) | 100.0 (99.7) | 100.0 (99.3) |
| Anomalous correlation | 27 (4) | 38 (11) | 43 (11) | 42 (15) | 53 (22) | 39 (12) |
| SigAno | 1.250 (0.790) | 1.448 (0.836) | 1.523 (0.835) | 1.629 (1.034) | 1.473 (0.746) | 1.163 (0.673) |
†
The values are as reported from RADDOSE-3D v3.0.794.