TABLE 1.
Crystallographic parameters
Values in parentheses are for the highest resolution shell.
| Native | Peak | Inflection | Remote | |
|---|---|---|---|---|
| Data Collection | ||||
| Wavelength (Å) | 1.071 | 1.2830 | 1.2833 | 1.2320 |
| Resolution range (Å) | 43.71–1.98 (2.05–1.98) | 38.93–2.70 (2.80–2.70) | 38.93–2.70 (2.83–2.70) | 38.96–2.77 (2.90–2.77) |
| Space group | P 21 21 21 | P 21 21 21 | P 21 21 21 | P 21 21 21 |
| Unit cell (Å) | 52.83 77.86 133.66 | 52.82 77.86 133.66 | 52.83, 77.88, 133.70 | 52.87, 77.91, 133.78 |
| 90 90 90 | 90 90 90 | 90 90 90 | 90 90 90 | |
| Unique reflections | 38,121 (3,014) | 15,419 (1,482) | 15,747 (2,056) | 15,754 (2,010) |
| Completeness (%) | 97.70 (77.96) | 100.00 (96.05) | 100 (98.2) | 100 (98.1) |
| Mean I/δ(I) | 7.94 (1.93) | 12.19 (4.57) | 15.63 (7.69) | 18.52 (7.63) |
| Wilson B-factor | 24.54 | 24.65 | 29.6 | 28.6 |
| R-merge | 0.128 (0.644) | 0.118 (0.453) | 0.122 (0.472) | 0.096 (.336) |
| Refinement statistics | ||||
| Molecules in asymmetric unit | 2 | |||
| Rfactor | 0.1832 (0.2505) | |||
| Rfree | 0.2301 (0.3218) | |||
| Number of atoms | 3922 | |||
| Root mean square (bonds) | 0.009 | |||
| Root mean square (angles) | 1.15 | |||
| Ramachandran favored (%) | 98 | |||
| Ramachandran outliers (%) | 0 | |||
| Clashscore | 9.30 | |||
| Average B-factor | 28.30 | |||
| Macromolecules | 27.90 | |||
| Solvent | 31.60 | |||
| Metal ions | 18.73 | |||