Table 3.
Success rates for single-step parameter-shift phase refinement
| Shift size, ° | Trials, n | Solutions, n | Success rate, % |
|---|---|---|---|
| 22.5 | 514 | 0 | 0.0 |
| 45.0 | 607 | 3 | 0.5 |
| 67.5 | 620 | 0 | 0.0 |
| 90.0 | 967 | 0 | 0.0 |
| 112.5 | 611 | 0 | 0.0 |
| 135.0 | 1176 | 0 | 0.0 |
| 146.0 | 685 | 15 | 2.2 |
| 151.9 | 256 | 11 | 4.3 |
| 154.7 | 690 | 85 | 12.3 |
| 156.1 | 256 | 50 | 19.5 |
| 156.8 | 192 | 40 | 20.8 |
| 157.5 | 1263 | 277 | 21.9 |
| 158.2 | 256 | 54 | 21.1 |
| 158.9 | 256 | 49 | 19.1 |
| 160.3 | 256 | 45 | 17.6 |
| 163.1 | 256 | 47 | 18.4 |
| 169.0 | 577 | 44 | 7.6 |
| 180.0 | 645 | 9 | 1.4 |
Other important parameters for these 750-cycle SnB trials were: 11,100 reflections (phases), 111,000 invariants, 350 peaks used in each structure–factor calculation, and a Fourier grid size of 0.28 Å.