Table 1. Data collection and refinement statistics.
| Data collection | ||
| Crystal | tCid1 (K133A/R137A/R277A/K282A mutant) crystal form I | tCid1 (K133A/R137A/R277A/K282A mutant) crystal form II |
| Beamline | DLS I02 | DLS I02 |
| Wavelength (Å) | 0.9795 | 0.9795 |
| Temperature (K) | 100 | 100 |
| Unit cell (Å, °) | a = 58.96, b = 62.26, c = 65.5, α = 76.3, β = 81.1, γ = 63.2 | a = 62.7, b = 103.7, c = 76.3, α = γ = 90, β = 110.8 |
| Space group | P1 | P21 |
| Resolution (Å) | 45.90–1.74 (1.77–1.74) | 58.83–2.52 (2.60–2.52) |
| Observed reflections | 279932 | 102562 |
| Unique reflections | 79749 | 30480 |
| Data completeness (%) | 96.3 (95.5) | 98.4 (98.7) |
| Redundancy | 3.5 (3.4) | 3.4 (3.5) |
| I/σI | 17.0 (2.1) | 23.2 (2.1) |
| Rmerge | 0.028 (0.493) | 0.032 (0.531) |
| CC1/2 | 0.999 (0.783) | 0.999 (0.719) |
| Refinement | ||
| Resolution (Å) | 45.90–1.74 | 58.83–2.52 |
| Number of reflections | 79739 | 30460 |
| Number of atoms | ||
| Protein | 5186 | 5840 |
| Glycerol | 12 | N/A |
| Water | 373 | 31 |
| Rwork (%) | 17.43 | 17.61 |
| Rfree (%) | 20.28 | 21.83 |
| CC* | 1.00 (0.937) | 1.00 (0.915) |
| CCwork/CCfree (highest shell) | 0.88/0.81 | 0.92/0.83 |
| RMSD from ideal geometry | ||
| Bond lengths (Å) | 1.071 | 0.881 |
| Bond angles (°) | 0.009 | 0.004 |
| Mean B-factor (Å2) | ||
| Protein | 43.76 | 73.41 |
| Glycerol | 58.81 | N/A |
| Water | 50.22 | 58.43 |
| Residues in favoured regions of Ramachandran plot (%) | 98.42 | 98.37 |
| Residues in allowed regions of Ramachandran plot (%) | 1.68 | 1.63 |
| MolProbity validation | ||
| MolProbity score | 0.98 (100th Percentile) | 1.61 (99th percentile) |
| MolProbity clashscore | 2.12 (99th Percentile) | 4.96 (99th percentile) |