TABLE 1.
Data collection and refinement statistics
Statistics for the highest resolution shell are shown in parentheses.
| Native | Iodide-soaked crystal | |
|---|---|---|
| Data collection | ||
| Beamline | PF BL1A | PF BL17A |
| Wavelength (Å) | 1.100 | 1.600 |
| Resolution (Å) | 48.48-1.85 (1.89-1.85) | 47.87-2.39 (2.48-2.39) |
| Space group | P62 | P62 |
| Unit cell (Å) | a = b = 72.99, c = 48.48 | a = b = 71.97, c = 47.84 |
| No. of unique reflections | 12,699 | 5701 |
| Multiplicity | 15.2 | 10.8 |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) |
| Rmerge (%) | 4.5 (349.1) | 12.9 (160.7) |
| Mean I/σI | 31.6 (1.1) | 14.9 (1.6) |
| Wilson B-factor | 46.5 | 53.9 |
| Mean (I) half-set correlation (CC half) | 1.000 (0.530) | 0.998 (0.628) |
| Refinement | ||
| No. of complex molecules in the asymmetric unit | 1 | |
| No. of non-hydrogen atoms | 901 | |
| Macromolecules | 828 | |
| Ligands | 52 | |
| Water | 21 | |
| Root mean square deviation from ideal value | ||
| Bond angles (degrees) | 1.1 | |
| Bond length (Å) | 0.007 | |
| Rwork (%) | 20.4 | |
| Rfree (%) | 23.7 | |
| Ramachandran plot | ||
| Favored (%) | 98 | |
| Outlier (%) | 0 | |
| Average B-factor | 68.1 | |
| Proteins | 66.5 | |
| Ligand | 99.7 | |
| Solvent | 56.3 | |