Table 3. SFX data collection and refinement statistics.
The entire peak search and index processing was performed identically across all data sets. The hit rates for dilution set 8 are unusually high. Under normal experimental conditions, each data set would be optimized independently. In this case, hit-finding is treated identically and the higher hit rates are probably due to the changes in jetting conditions and subsequent changes in detector background. More accurate values can be seen in the number of indexed crystals. The respective data quality statistics fall within typically acceptable values consistent with previous experiments.
| Dilution† | |||||
|---|---|---|---|---|---|
| Parameter | 11 | 8 | 6 | 5 | 4 |
| Total number of frames | 3645696 | 3038080 | 1822848 | 608020 | 634684 |
| Total number of frames with hits | 206283 | 3037676 | 1155073 | 75838 | 36550 |
| Hit rate (%) | 5.66 | 99.99 | 63.37 | 12.47 | 5.76 |
| Number of indexed crystals | 80254 | 5 605 | 10 214 | 1 695 | 5 046 |
| Proportion of indexable hits (%) | 38.9 | 0.18 | 0.88 | 2.24 | 13.81 |
| Unit-cell lengths (Å) | 79.4, 79.5, 38.6 | ||||
| Unit-cell angles (°) | 90, 90, 90 | ||||
| Resolution (Å) | 32.1–2.0 (2.07–2.0) | ||||
| R split (%) | 6.89 (14.79) | 24.11 (53.17) | 20.24 (36.81) | 44.05 (93.68) | 28.88 (72.36) |
| CC1/2 (%) | 99.20 (95.06) | 91.12 (64.27) | 90.04 (71.85) | 74.66 (25.53) | 87.99 (52.61) |
| CC* (%) | 99.80 (98.73) | 97.65 (88.46) | 97.34 (91.44) | 92.46 (63.78) | 96.75 (83.04) |
| Signal-to-noise ratio | 13.24 (7.14) | 3.94 (1.96) | 4.98 (2.89) | 2.23 (1.03) | 3.07 (1.26) |
| Completeness (%) | 100 (100) | 100 (100) | 100 (100) | 99.76 (97.82) | 99.98 (99.81) |
†
Details of the respective mixing/jetting parameters can be found in the supporting information, Section S4.2.