TABLE 1.
Data collection and refinement statistics
| hCap2_CRD | zCap2_CRD | hCap2_CRD_EADA | |
|---|---|---|---|
| Data collection | |||
| Space group | P1 | I23 | R3 |
| Unit cell parameters (Å) | |||
| a, b, c (Å) | 48.35, 48.34, 80.88 | 94.99, 94.99, 94.99 | 77.50, 77.50, 53.45 |
| α, β, γ (°) | 89.51, 87.24, 71.74 | 90, 90, 90 | 90, 90, 120 |
| Resolution range (Å) | 50.0–1.95 (1.98–1.95)a | 50–1.05 (1.09–1.05) | 50.0–1.49 (1.54–1.49) |
| Total reflections | 223,387 | 826,345 | 181,859 |
| Unique reflections | 21,926 | 66,313 | 19,550 |
| Completeness (%) | 90 (96.7) | 95.2 (100) | 99.3 (100) |
| Redundancy | 1.9 (2.0) | 3.9 (4.1) | 5.3 (5.2) |
| Rmerge | 0.024 (0.251) | 0.092 (0.445) | 0.054 (0.207) |
| <I/σI> | 24.22 (2.52) | 17.86 (3.26) | 29.27 (12.31) |
| Refinement | |||
| Rwork/Rfree | 0.204/0.249 | 0.152/0.161 | 0.186/0.217 |
| No. atoms | |||
| Protein | 6276 | 1065 | 1070 |
| Ligand | 4 | 1 | 64 |
| Water | 139 | 130 | 82 |
| r.m.s. deviations | |||
| Bond lengths (Å) | 0.008 | 0.005 | 0.007 |
| Bond angles (°) | 1.29 | 1.13 | 1.19 |
| Ramachandran | |||
| Favored (%) | 94 | 97 | 96 |
| Outliers (%) | 0.52 | 0 | 0 |
| Average B factors (Å2) | 36.2 | 11.7 | 22.6 |
a The values in parentheses are for the highest resolution shell.