Table 3. Crystallographic data and refinement parameters.
| PDB code | 4ZA6 | Not deposited |
|---|---|---|
| Crystallization conditions | A: 20% MPD, 0.2M CaCl2, 0.1M Na Acetate pH 4.5 | B: 20% Isopropanol, 0.2M CaCl2, 0.1M Na Acetate pH 4.5. |
| Data collection | ||
| Space group | I41 | P6122 |
| a/b/c (Å) | 91.6/91.6/145.2 | 87.01/87.01/141.89 |
| α/β/γ (°) | 90/90/90 | 90/90/120 |
| mol/UA | 2 | 1 |
| Resolution (Å) | 50–1.97 (2.09–1.97) | 50–2.40 (2.46–2.40) |
| Total reflections | 284103 (45322) | 1448518 (98482) |
| Unique reflections | 42157 (6768) | 23522 (1737) |
| Completeness (%) | 99.9 (99.3) | 99.9 (98.5) |
| I/σi | 12.44 (1.86) | 37.12 (3.30) |
| CC1/2 | 99.9 (85.7) | 100 (94.8) |
| Rsym (%) | 8.6 (90.2) | 9.6 (143.7) |
| Phasing | MR from Sulphur-SAD model | Sulphur-SAD model |
| Refinement | ||
| R factor/ R free (%) | 20.7 / 22.8 | |
| Rmsd bond (Å) / angle° | 0.009 / 1.03 | |
| Mean B factor (Å2) | ||
| protein | 38.3 | |
| solvent | 50.5 |
Values in parenthesis are those for the last shell; MR means Molecular replacement. CC1/2 = percentage of correlation between intensities from random half‐dataset (P. A. Karplus, K. Diederichs, Science 2012, 336, 1030–1033).