Table 2.
Data collection and refinement statistics
| SacUVDE | SacUVDE with 6-4PP | |
|---|---|---|
| Space group | P1 | C222 |
| Cell dimensions | ||
| a, b, c (Å) | 42.08 × 53.59 × 77.39 | 57.20 × 112.51 × 153.85 |
| α, β, γ (°) | 102.09, 93.02, 111.76 | 90.00, 90.00, 90.00 |
| Resolution (Å) | 46.05–1.50 (1.58–1.50) | 52.83–2.70 (2.85–2.70) |
| Wilson plot B-factor | 17.5 | 64.7 |
| Rpima | 0.061 (0.436) | 0.055 (0.396) |
| <I/σI> | 9.3 (1.9) | 11.1 (1.9) |
| Completeness (%) | 97.3 (94.0) | 99.9 (99.2) |
| Redundancy | 3.4 (2.4) | 5.9 (5.2) |
| Total number of observations | 317 749 | 82 168 |
| Number of unique reflections | 94 666 | 14 041 |
| Refinement | ||
| Resolution (Å) | 46.05–1.50 | 52.89–2.70 |
| No reflections | 89 933 | 13 316 |
| Molecules in ASU | 2 | 1 |
| Rwork/Rfree | 0.177/0.214 | 0.191/0.262 |
| Number of atoms | ||
| Protein | 4706 | 2353 |
| Metal ions | 2 | 0 |
| Water | 579 | 4 |
| DNA | 0 | 609 |
| Other ions | 0 | 10 |
| B-factors | ||
| Protein | 20.37 | 55.28 |
| Metal ions | 50.78 | NA |
| Water | 31.93 | 34.14 |
| DNA | NA | 67.83 |
| Other ions | NA | 60.77 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.026 | 0.011 |
| Bond angles (°) | 2.21 | 1.57 |
| N° TLS bodies | 2 | NA |
| Ramachandran favouredb | 96.87% | 92.8% |
| Ramachandran outliers | 0.00% | 0.69% |
| Rotamer outliers | 1.48% | 2.95% |