TABLE 1.
Data collection, phasing, and refinement statistics
| D29 native | D29 Sulfur-SAD | FL_pCopN | |
|---|---|---|---|
| Data collection | |||
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions | |||
| a, b, c (Å) | 67.4 67.5 85.19 | 67.2 67.2 85.7 | 66.8 68.0 85.0 |
| Wavelength (Å) | 0.9801 | 1.9074 | 0.9801 |
| Resolution (Å)a | 50-1.77 (1.88-1.77) | 100-2.62 (2.73-2.62) | 42.52-1.20 (1.28-1.20) |
| Rsym (%)a | 4.6 (64.9) | 3.2 (8.4) | 5.9 (57.0) |
| 〈I/σI〉a | 19.50 (2.02) | 57.8 (21.45) | 10.72 (2.01) |
| Completeness (%)a | 99.3 (97.9) | 99.5 (97.8) | 97.5 (95.6) |
| Multiplicitya | 4.3 ( 4.3) | 10.6 (6.8) | 3.53 (2.5) |
| Phasing | |||
| No. of sites | 11 | ||
| Figure of merit (before/after density modification) | 0.35/0.685 | ||
| Refinement | |||
| Resolution (Å) | 16.29-1.77 | 41.6-1.2 | |
| No. of reflections | 33431 | 118160 | |
| Rwork/Rfree | 0.1830 / 0.2353 | 0.1433/0.1624 | |
| No. of atoms | |||
| Protein | 4566 | 4596 | |
| Water | 151 | 449 | |
| Total | 4770 | 5089 | |
| B factors | |||
| Protein | 37.59 | 22.76 | |
| Water | 41.89 | 37.21 | |
| r.m.s deviations | |||
| Bond lengths (Å) | 0.016 | 0.013 | |
| Bond angles (degrees) | 1.28 | 1.435 | |
| Ramachandran | |||
| Favored region (%) | 98.98 | 99.02 | |
| Allowed region (%) | 1.02 | 0.98 | |
| Outliers (%) | 0 | 0 | |
a Values in parentheses are for the highest resolution shell.