Table 1.
Data collection, phasing and refinement statistics for crystallographic analysis.
| Native | Iodide soak | |
|---|---|---|
| Data collection | ||
| Space group | P212121 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | a=50.7, b=61.2, c=81.7 | a=51.1, b=62.6, c=82.8 |
| α, β, γ (°) | α=β=γ=90° | α=β=γ=90° |
|
peak |
||
| Wavelength | 1.11589 | 1.65315 |
| Resolution (Å) | 100.0–1.90 (1.95–1.90) | 100.0–2.60 (2.67–2.60) |
| Rsym (%) | 4.5 (51.8) | 8.0 (75.0) |
| I / σI | 22.8 (3.6) | 22.2 (2.5) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) |
| Redundancy | 7.0 (7.1) | 13.5 (7.4) |
| Refinement | ||
| Resolution (Å) | 49.0–1.9 | |
| No. reflections | 20,613 | |
| Rwork / Rfree | 20.1 / 23.4 | |
| No. atoms | 3041 | |
| Protein | 1,515 | |
| PEG | 34 | |
| Water | 94 | |
| B factors | ||
| Protein | 53.9 | |
| Ligand/ion | 52.6 | |
| Water | 42.1 | |
| r.m.s deviations | ||
| Bond lengths (Å) | 0.009 | |
| Bond angles (°) | 1.04 | |
One crystal was used for each data set. Values in parentheses are for highest–resolution shell.