Table 3.
Individual data quality statistics and figures of merit for Run 79, Run 80 (50.8 m/s) and Run 95, Run 96 (44.0 m/s).
| Data Collection | Run 79 | Run 80 | Run 95 | Run 96 |
|---|---|---|---|---|
| space group | P 43 21 2 | P 43 21 2 | P 43 21 2 | P 43 21 2 |
| cell dimensions (Å) | 79.73, 79.77, 38.60 | 79.73, 79.77, 38.60 | 79.73, 79.77, 38.60 | 79.78, 79.77, 38.61 |
| cell dimensions (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90.02, 90.02, 90.03 |
| Resolution | 27.73 - 2.00 (2.07 - 2.00) | 27.73 - 2.00 (2.07 - 2.00) | 27.73 - 2.00 (2.07 - 2.00) | 27.74 - 2.00 (2.05 - 2.00) |
| Rsplit | 12.49 (111.33) | 17.93 (141.74) | 15.89 (173.28) | 14.43 (175.84) |
| CC1/2 (%) | 98.38 (50.57) | 96.38 (31.59) | 98.00 (27.67) | 97.99 (23.48) |
| CC* (%) | 99.59 (81.96) | 99.07 (69.29) | 99.49 (65.84) | 99.49 (61.67) |
| SNR | 6.75 (1.31) | 4.61 (1.07) | 5.46 (0.97) | 6.18 (0.98) |
| Completeness | 100 (100) | 100 (100) | 100 (100) | 100 (100) |
| Multiplicity | 421.3 (271.2) | 174.1 (111.0) | 246.6 (156.9) | 342.8 (220.8) |
| Refinement | ||||
| No. reflections | 16102 | 16102 | 16109 | 16190 |
| Rwork/Rfree | 0.1982/0.2279 | 0.1838/0.2092 | 0.1935/0.2327 | 0.1877/0.2318 |
| Bond lengths (Å) | 0.002 | 0.004 | 0.004 | 0.007 |
| Bond angles (°) | 0.49 | 0.63 | 0.58 | 0.79 |