Table 2. Statistics of the data collection and structure refinement of macromolecular data proposed as being required for every macromolecular MicroED study.
Although there is principally no difference between data for larger and smaller unit cells, it has become custom to use different sets of statistical parameters or with a different name for the data collection and refinement of small molecules and macromolecules. We propose that the statistics of the data collection and structure refinement of macromolecular data, as presented in this table, in congruence with the profiles visualized in Figs. 2 ▸–5 ▸ ▸ ▸ and 7 ▸, should be required for every macromolecular MicroED study. Similarly, we suggest the inclusion of the statistics in Table 1 ▸, with the expected profiles of Figs. 6 ▸–8 ▸, for small-molecule studies.
| Parameter | Expected values | Mean values |
|---|---|---|
| Resolution (Å) | N/A | 1.8 |
| Completeness (%) | >70 | 85 |
| Redundancy | No limit | 4.2 |
| Rmerge (I) | <0.35 | 0.29 |
| CC1/2 | >0.9 | 0.97 |
| R free | <∼0.30 | 0.25 |
| <Rfree> – <Rwork> | <0.05 | 0.04 |
| <B> (Å2) | <∼25 | 20 |