Table 1.
Data collection and refinement statistics for the TcdB CPD in complex with InsP6 and Ac-GSL-AOMK
| TcdB CPD + Ac-GSL-AOMK | |
|---|---|
| Data collection | |
| Space group | C 2 |
| Cell dimensions | |
| α, β, χ(Å) | 128.3, 45.5, 87.2 |
| α, β, γ(°) | 90, 103.5, 90 |
| Wavelength (Å) | 1.0 |
| Resolution (Å) | 50–2.0 (2.11-2.0) |
| Rmerge | 0.116 (0.534) |
| I/sI | 9.2 (2.9) |
| Completeness (%) | 100.0 (100.0) |
| Redundancy | 6.7 (5.8) |
| Refinement | |
| Resolution (Å) | 50.0-2.0 |
| No. reflections (total/test) | 31654/1692 |
| Rwork/Rfree | 18.8/23.3 |
| No. atoms | |
| Protein | 3886 |
| InsP6 | 72 |
| Calcium | 1 |
| Sodium | 2 |
| Inhibitor | 44 |
| Water | 286 |
| B-factors | |
| Protein | 34.6 |
| InsP6 | 29.1 |
| Calcium | 29.0 |
| Sodium | 34.8 |
| Inhibitor | 43.4 |
| Water | 41.0 |
| R.m.s deviations | |
| Bond lengths (Å) | 0.010 |
| Bond angles (°) | 1.304 |
Highest resolution shell is in parentheses