Table 4.
Individual data quality statistics and figures of merit for Run 84, Run 85 (37.4 m/s) and Run 98, Run 99 (31.2 m/s).
| Data Collection | Run 84 | Run 85 | Run 98 | Run 99 |
|---|---|---|---|---|
| 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 | 79.75, 79.75, 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) | 26.20 - 2.00 (2.07 - 2.00) | 27.73 - 2.00 (2.07 - 2.00) | 27.73 - 2.00 (2.07 - 2.00) |
| Rsplit | 21.44 (305.52) | 16.60 (245.94) | 15.79 (505.80) | 11.00 (173.59) |
| CC1/2 (%) | 96.47 (5.42) | 97.95 (25.98) | 98.01 (12.41) | 99.01 (46.56) |
| CC* (%) | 99.09 (32.07) | 99.48 (64.22) | 99.49 (46.98) | 99.75 (79.71) |
| SNR | 3.84 (0.55) | 4.83 (0.71) | 5.81 (0.46) | 7.58 (0.85) |
| Completeness | 100 (100) | 100 (100) | 100 (100) | 100 (100) |
| Multiplicity | 149.71 (95.09) | 149.71 (95.09) | 416.59 (263.80) | 668.4 (431.5) |
| Refinement | ||||
| No. reflections | 16109 | 16112 | 16079 | 16081 |
| Rwork/Rfree | 0.2005/0.2383 | 0.1874/0.2378 | 0.1973/0.2410 | 0.1950/0.2367 |
| Bond lengths (Å) | 0.002 | 0.004 | 0.004 | 0.003 |
| Bond angles (°) | 0.44 | 0.58 | 0.59 | 0.55 |