Table 3.
X-ray data collection and refinement statistics
| Pikp-HMA | Pikp-HMA/AVR-PikD | ||
|---|---|---|---|
| Native | Iodide | ||
| Data collection | |||
| Wavelength (Å) | 1.20 | 2.00 | 0.90 |
| Space group | P6522 | P6522 | P41212 |
| Cell dimensions | |||
| a, b, c (Å) | 54.65, 54.65, 235.22 | 54.73, 54.73, 235.80 | 118.41, 118.41, 35.81 |
| α, β, γ, (°) | 90.00, 90.00, 120.00 | 90.00, 90.00, 120.00 | 90.00, 90.00, 90.00 |
| Resolution (Å)* | 47.33–2.10 (2.15–2.10) | 117.90–2.80 (2.87–2.80) | 39.47–1.60 (1.64–1.60) |
| Rmerge (%) | 8.4 (117.6) | 8.7 (45.8) | 4.7 (65.1) |
| I/σI | 32.3 (4.6) | 34.7 (7.3) | 32.3 (4.7) |
| Completeness (%) | |||
| Overall | 100 (99.9) | 99.9 (98.9) | 100 (100) |
| Anomalous | 99.9 (99.4) | ||
| Redundancy | |||
| Overall | 45 (46.8) | 32.8 (24.4) | 17.7 (17.4) |
| Anomalous | 19.4 (13.3) | ||
| CC(1/2) (%) | 100 (94.0) | 100 (98.0) | 100 (92.8) |
| Refinement and model | |||
| Resolution (Å) | 47.33–2.10 (2.15–2.10) | 39.47–1.60 (1.64–1.60) | |
| Reflections | 12356 (861) | 32549 (2379) | |
| Rwork/Rfree (%) | 20.2/22.9 (20.6/19.6) | 17.8/20.5 (19.6/24.7) | |
| No. atoms | |||
| Protein | 1063 | 1762 | |
| Water | 44 | 138 | |
| B-factors (Å2) | |||
| Protein | 29.96 | 23.38 | |
| Water | 57.31 | 34.07 | |
| R.m.s deviations | |||
| Bond lengths (Å) | 0.013 | 0.016 | |
| Bond angles (°) | 1.57 | 1.79 | |
| Ramachandran plot (%)† | |||
| Favoured | 97.1 | 98.7 | |
| Allowed | 2.9 | 1.3 | |
| Outliers | 0 | 0 | |
| MolProbity Score | 1.48 (98th percentile) | 1.21 (98th percentile) | |
*
The highest resolution shell is shown in parentheses.
†
As calculated by MolProbity.