Table 1.
Statistics for AtLEGγ-CD in covalent complex with Ac-YVAD-CMK
| AtLEGγ in covalent complex with Ac-YVAD-CMK | |
|---|---|
| Data collection | |
| Space group | P1211 |
| Cell dimensions | |
| a, b, c (Å) | 41.74, 78.07, 77.72 |
| α, β, γ (°) | 90, 92.89, 90 |
| Resolution (Å) | 24.56 (1.5) |
| Rmerge | 0.05 (0.24) |
| Rmeas | 0.07 (0.34) |
| Rpim | 0.05 (0.24) |
| Total number of observations | 161,913 (7,215) |
| Total number unique | 74,201 (3,597) |
| Completeness | 93.5 (91.7) |
| Multiplicity | 2.2 (2.0) |
| I/σ| | 8.3 (2.7) |
| CC1/2 | 0.99 (0.78) |
| Wilson B-factor (Å2) | 10.9 |
| Refinement | |
| Resolution (Å) | 24.5–1.50 |
| No. reflections | 74,167 |
| Rfree/Rwork | 0.181/0.151 |
| No. atoms | 5,178 |
| Protein | 4,486 |
| Ligand/ion | 22 |
| Water | 670 |
| B-factors | 16.2 |
| Protein | 14.5 |
| Ligand/ion | 11.6 |
| Water | 27.9 |
| Root mean square deviations | |
| Bond lengths (Å) | 0.006 |
| Bond angles (°) | 1.133 |
| Clashcore | 1.37 |
| Ramachandran outlier (%) | 0.00 |
| Rotamer outlier (%) | 0.41 |