Table 2. Data-processing and refinement statistics for seven merged data sets.
Values in parentheses are for the highest resolution shell.
| Data processing | |
| Space group | P21212 |
| Unit-cell parameters | |
| a, b, c (Å) | 104.57, 67.62, 31.87 |
| α, β, γ (°) | 90.00, 90.00, 90.00 |
| Resolution† (Å) | 56.78–2.10 (2.16–2.10) |
| R merge | 0.313 (0.460) |
| R meas | 0.356 (0.574) |
| R p.i.m. | 0.160 (0.337) |
| No. of observations | 31650 (1504) |
| Completeness (%) | 59.2 (51.5) |
| Multiplicity | 3.9 (2.7) |
| 〈I/σ(I)〉 | 3.0 (1.9) |
| CC1/2 (%) | 90.9 (62.6) |
| Refinement | |
| Space group | P21212 |
| Unit-cell parameters‡ | |
| a, b, c (Å) | 104.45, 67.54, 31.84 |
| α, β, γ (°) | 90.00, 90.00, 90.00 |
| Resolution (Å) | 56.72–2.10 |
| No. of reflections | 8143 |
| R1§ (%) | 25.2 |
| R complete ¶ (%) | 29.2 |
| 〈B〉 (Å2) | 18.3 |
| R.m.s.Z, bond lengths | 0.48 |
| R.m.s.Z, bond angles | 0.72 |
| Ramachandran (favoured/allowed/outliers) (%) | 97.6/2.0/0.4 |
†
Individual data sets 1–7 were truncated at CC1/2 ≥ 50% and 〈I/σ(I)〉 ≥ 1.0 (Diederichs & Karplus, 2013 ▸); the merged data set was limited to 2.1 Å resolution based on the model-refinement results.
‡
Unit-cell dimensions after lattice-parameter refinement in REFMAC5 (Murshudov et al., 2011 ▸).
§
R1 = 
, where the sum includes all data.
¶
R complete is a robust validation method, especially in cases where the data completeness is limited, making use of all reflections (Brünger, 1997 ▸), and R work is thus equivalent to R1. R complete was calculated with a 0.2% test set size as described in Luebben & Gruene (2015 ▸) and Clabbers et al. (2017 ▸).