Table 9. Merging statistics from accumulating data from 360° of samples 1, 1 + 2, 1 + 2 + 3 and 1 + 2 + 3 + 4.
As expected, including carefully measured data from multiple samples makes for a clear improvement in 〈I/σ(I)〉 and phasing success (Fig. 15 ▸).
| Crystals (×360°) | 1 | 1 + 2 | 1 + 2 + 3 | 1 + 2 + 3 + 4 |
|---|---|---|---|---|
| Crystal parameters | ||||
| Space group | I213 | I213 | I213 | I213 |
| Unit-cell parameters (Å) | a = b = c = 78.12 | a = b = c = 78.09 | a = b = c = 78.10 | a = b = c = 78.08 |
| Data statistics | ||||
| Resolution range (Å) | 55.24–1.40 (1.42–1.40) | 55.22–1.40 (1.42–1.40) | 39.05–1.40 (1.42–1.40) | 55.21–1.40 (1.42–1.40) |
| No. of unique reflections | 15789 (777) | 15781 (799) | 15780 (799) | 15781 (799) |
| Multiplicity | 37.5 (32.2) | 75.1 (63.7) | 112.6 (95.9) | 150.1 (126.7) |
| R merge | 0.053 (0.834) | 0.054 (0.811) | 0.055 (0.828) | 0.058 (0.820) |
| R meas | 0.054 (0.847) | 0.055 (0.817) | 0.055 (0.832) | 0.058 (0.823) |
| R p.i.m. | 0.009 (0.149) | 0.006 (0.102) | 0.005 (0.085) | 0.005 (0.073) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) |
| 〈I/σ(I)〉 | 39.3 (4.2) | 54.8 (6.2) | 65.9 (7.5) | 72.9 (8.9) |
| CC1/2 | 0.999 (0.943) | 1.000 (0.969) | 0.999 (0.979) | 1.000 (0.983) |