Table 4.
X-ray structural data collection and refinement statistics
| PDB codes | YopH 3U96 |
|---|---|
| Data collection | |
| Space group | P1 |
| Cell dimension | |
| a, b, c (Å) | 49.86. 53.99, 65.76 |
| α, β, γ (°) | 104.8, 108.8, 97.8 |
| Resolutions (Å) | 20.00 – 1.80 |
| (1.86-1.80) | |
| Rsym (%) | 5.4 (34.6) |
| I/σI | 18.5 (3.2) |
| Completeness (%) | 96.3 (86.9) |
| Redundancy | 3.2 (3.0) |
|
| |
| Refinement | |
| Resolution (Å) | 20.00-1.8 |
| No. unique reflections | 54165 |
| Rwork/Rfree (%) | 19.7/25.9 |
|
| |
| B-factors (Å2) | |
| Protein | |
| (main chain) | 21.2 |
| (side chain) | 23.6 |
| Water | 29.7 |
| Ligand | 33.5 |
|
| |
| No. of Atoms | |
| Protein | 4484 |
| Water | 309 |
| Ligand | 40 |
|
| |
| R.m.s deviations | |
| Bond lengths (Å) | 0.013 |
| Bond angles (°) | 1.38 |
|
| |
| Ramachandran analysis | |
| favored region | 97.7% |
| allowed region | 2.3% |
| disallowed region | 0.0% |
|
| |
| Coordinate Error by Luzzati | |
| plot (Å) | 0.19 |
Numbers in parentheses are for the highest-resolution shell. One crystal was used for each data set.