Table 1. Data integration and refinement statistics.
Values in parentheses are for the highest resolution shell; the data were truncated at I/σ(I) > 1.0 (Diederichs & Karplus, 2013 ▸).
| Single crystal (PDB entry 5o4w) | Merged data (PDB entry 5o4x)† | |
|---|---|---|
| Data integration | ||
| Space group | P21212 | |
| a, b, c (Å) | 104.56, 68.05, 32.05 | |
| α, β, γ (°) | 90.0, 90.0, 90.0 | |
| No. of crystals | 1 | 7 |
| Resolution (Å) | 41.46–2.11 (2.17–2.11) | 57.03–2.11 (2.17–2.11) |
| R merge (%) | 26.3 (56.6) | 39.8 (64.0) |
| 〈I/σ(I)〉 | 2.6 (1.0) | 2.7 (1.0) |
| Completeness (%) | 49.5 (49.8) | 61.7 (49.8) |
| Reflections | 12601 (1462) | 41191 (1462) |
| Unique reflections | 6749 (545) | 8560 (545) |
| Structure solution | ||
| Translation-function Z-score | 22.5 | 26.7 |
| LLG score | 395 | 535 |
| Refinement | ||
| Reflections | 6717 | 8503 |
| R1‡ (%) | 33.5 | 26.4 |
| R complete ‡ (%) | 35.0 | 27.9 |
| 〈B〉 (Å2) | 24.0 | 27.0 |
| R.m.s.Z, bonds | 0.92 | 0.85 |
| R.m.s.Z, angles | 1.27 | 0.97 |
| Ramachandran plot | ||
| Favoured (%) | 93.7 | 98.4 |
| Allowed (%) | 5.9 | 1.6 |
| Outliers (%) | 0.4 | 0.0 |
Data-integration statistics for the individual crystals used for merging are shown in Supplementary Table S1; data-merging statistics are presented in Supplementary Fig. S2 and Supplementary Table S4.
We present R1 and R complete instead of R work and R free. For less than 10 000 unique reflections R complete is preferred over R free, since it is calculated from all reflections (Brünger, 1997 ▸; Luebben & Gruene, 2015 ▸). Since all structure factors are used, this in turn leads to a more robust calculation than R free. Using this validation method, the actual refinement uses all reflections; hence, R work is equivalent to R1.