TABLE 2.
Crystallographic data and refinement statistics
| Characteristica | Data for: |
|
|---|---|---|
| VPas (PDB ID 6E36) | C123Pas (PDB ID 6E3F) | |
| Space group | P21 | I4122 |
| a (Å) | 71.04 | 99.59 |
| b (Å) | 91.31 | 99.59 |
| c (Å) | 71.89 | 514.88 |
| α (°) | 90.0 | 90.0 |
| β (°) | 116.8 | 90.0 |
| γ (°) | 90.0 | 90.0 |
| Resolution (Å) | 1.7 | 2.7 |
| Rmerge (%) | 0.074 (0.927) | 0.124 |
| Rpim (%) | 0.051 (0.648) | 0.041 (0.443) |
| CC1/2 (%) | 0.993 (0.583) | 0.997 (0.737) |
| I/σI | 8.5 (1.6) | 25.4 (2.1) |
| Completeness (%) | 98.9 (99.8) | 100 (100) |
| Redundancy | 3.0 (3.0) | 14.4 (14.8) |
| Refinement | ||
| Resolution (Å) | 1.7 | 2.7 |
| No. of reflections | 88,935 (6,629) | 36,440 (2,642) |
| Rwork/Rfree | 21.8/24.7 | 21.5/24.4 |
| No. of atoms | ||
| Protein | 6,135 | 3,890 |
| Ion | 2 (Mg2+) | 2 (Ca2+) |
| Water | 411 | 73 |
| B-factors (Å2) | ||
| Wilson B | 33.8 | 55.1 |
| Protein | 39.8 | 75.2 |
| Ions | 30.9 | 93.6 |
| Water | 43.4 | 47.7 |
| RMD deviation | ||
| Bond lengths (Å) | 0.012 | 0.013 |
| Bond angles (°) | 1.52 | 1.75 |
| Ramachandran statistics | ||
| Favored (%) | 97.7 | 94.8 |
| Allowed (%) | 2.3 | 4.8 |
| Outliers (%) | 0 | 0.4 |
| MolProbity score | 0.84 | 1.77 |
| Clash score | 0.90 | 4.16 |
a
CC1/2, half-set correlation coefficient; I/σI, intensity-to-noise ratio; Rwork, refinement R-factor of work set; Rfree, refinement R-factor of test set; RMS, root mean square.