Table 5.
Data quality statistics and figures of merit for runs combined by jet velocities.
| Data Collection | Combined 31.2 m/s | Combined 37.4 m/s | Combined 44.0 m/s | Combined 50.8 m/s |
|---|---|---|---|---|
| space group | P 43 21 2 | P 43 21 2 | P 43 21 2 | P 43 21 2 |
| cell dimensions (Å) | 79.75, 79.75, 38.60 | 79.75, 79.75, 38.60 | 79.75, 79.75, 38.60 | 79.73, 79.77, 38.60 |
| cell dimensions (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| 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) | 27.73 - 2.00 (2.07 - 2.00) |
| Rsplit | 9.43 (56.12) | 12.45 (52.03) | 14.21 (83.80) | 12.79 (37.65) |
| CC1/2 | 99.1 (82.2) | 98.9 (86.3) | 98.5 (74.9) | 97.9 (82.3) |
| CC* | 99.7 (93.6) | 99.5 (92.7) | 99.5 (85.3) | 99.5 (95.6) |
| SNR | 7.44 (1.42) | 6.09 (1.76) | 4.52 (0.98) | 6.44 (2.25) |
| Completeness | 99.8 (100) | 99.9 (100) | 99.9 (100) | 99.9 (100) |
| Multiplicity | 549.81 (371.5) | 269.3 (180.6) | 160.4 (106.8) | 301.8 (202.1) |
| Refinement | ||||
| No. reflections | 15537 | 15554 | 15554 | 15548 |
| Rwork/Rfree | 0.1978 / 0.2346 | 0.1845 / 0.2296 | 0.2039 / 0.2232 | 0.1859 / 0.2300 |
| Bond lengths (Å) | 0.003 | 0.002 | 0.002 | 0.002 |
| Bond angles (°) | 0.53 | 0.44 | 0.41 | 0.44 |