TABLE 1.
Data collection statistics
Data in parentheses are for the highest resolution shell.
| Data set | Sulfur SAD | High resolution | Octanoic acid soak | Crystal form 2 |
|---|---|---|---|---|
| Space group | P62 | P62 | P62 | P21212 |
| Unit cell (Å) | 108.5, 108.5, 41.54 | 108.7, 108.7, 41.65 | 109.2, 109.2, 41.39 | 169.1, 41.49, 53.12 |
| Molecules in asymmetric unit | 2 | 2 | 2 | 3 |
| Resolution (Å) | 50-2.2 (2.28-2.2) | 30-2.0 (2.07-2.0) | 30-2.0 (2.11-2.0) | 30-2.3 (2.42-2.3) |
| Rsym | 0.092 (0.320) | 0.079 (0.334) | 0.074 (0.237) | 0.090 (0.326) |
| 〈I〉/〈σI〉 | 39.1 (4.3) | 13.91 (1.96) | 12.6 (4.2) | 17.4 (5.4) |
| Completeness (%) | 99.1 (93.5) | 99.7 (98.0) | 98.4 (90.8) | 95.0 (93.2) |
| Multiplicity | 22.7 (12.5) | 3.4 (2.9) | 3.8 (2.4) | 4.8 (4.9) |
| Anomalous completeness (%) | 99.0 | |||
| Anomalous multiplicity | 12.4 |