Table 1. Diffraction data, phasing and refinement statistics.
| PDB ID | 5XE7 |
|---|---|
| Data collection | SelMet SAD |
| Space group | I222 |
| Cell dimensions | |
| a, b, c (Å) | a = 74.46, b = 133.60, c = 133.50 |
| Wavelength (Å) | 0.978 |
| Resolution (Å) | 66.80–2.16 (2.28–2.16)* |
| R sym or Rmerge | 0.072 (0.574) |
| I / σ(I) | 25.1 (5.9) |
| CC(1/2) | 0.99 (0.94) |
| Completeness (%) | 99.9 (99.8) |
| Redundancy | 22.1 (21.2) |
| No. mol./asymm. unit | 2 |
| Refinement | |
| Resolution (Å) | 66.80–2.16 (2.20–2.16) |
| Total no. reflections | 795 951 (109 453) |
| Unique reflections | 35 959 (5166) |
| R work/Rfree | 0.26/0.27 |
| No. atoms | |
| Protein | 3805 |
| Ligand/ion | 0 |
| Water | 180 |
| Average B-factors (Å2) | |
| Protein | 50.2 |
| Water | 42.8 |
| r.m.s d. | |
| Bond lengths (Å) | 0.004 |
| Bond angles (°) | 0.852 |
| Ramachandran favoured (%) | 91.7 |
| Ramachandran allowed (%) | 7.2 |
| Ramachandran outliers (%) | 1.1 |
| Twin operator | -h,-l,-k |
| Twin fraction | 0.478 |
| Fo, Fc correlation | 0.93 |
*Values in parentheses are for highest-resolution shell.