TABLE 1.
Data collection and refinement statistics
Values in parenthesis are for the highest resolution shell.
| DsbA-peptide complex | |
|---|---|
| Data collection | |
| Space group | P212121 |
| Cell dimensions | |
| a, b, c (Å) | 85.4, 87.9, 112.6 |
| α, β, γ (degrees) | 90.0, 90.0, 90.0 |
| Resolution (Å) | 1.9 |
| Rmerge | 0.109 (0.793) |
| I/σ (I) | 22.1 (2.5) |
| Completeness (%) | 99.8 (99.7) |
| Redundancy | 7.1 (6.6) |
| Refinement | |
| Resolution (Å) | 1.9 |
| No. of reflections | 66227 |
| Rwork/Rfree | 21.7/25.2 |
| No. of atoms | |
| Protein | 5805 |
| Ligand/ion | 117 |
| Water | 488 |
| B-factors | |
| Protein | 24.48 |
| Ligand/ion | 37.41 |
| Water | 28.84 |
| r.m.s. deviations | |
| Bond lengths (Å) | 0.009 |
| Bond angles (degrees) | 1.02 |