Table 2.
Crystallographic data collection and structure refinement.
| Mutant | I43N | T51P | I52T |
|---|---|---|---|
| Data collection | |||
| Beamline | I04/Diamond | I03/Diamond | I04/Diamond |
| X-ray wavelength (Å) | 0.9795 | 0.9762 | 0.9795 |
| Space group | P41212 | P41212 | P41212 |
| Unit cell dimensions a, b, c (Å) | 65.0,65.0,101.1 | 66.0,66.0,100.9 | 64.8,64.8,101.1 |
| α, β, γ (°) | 90,90,90 | 90,90,90 | 90,90,90 |
| Resolution range (Å) | 46–1.59 (1.69–1.59) | 46–1.72 (1.87–1.72) | 46–1.53 (1.63–1.53) |
| No. unique reflections | 29518 (2710) | 44944 (7154) | 33053 (3233) |
| Completeness (%) | 98.7 (89.2) | 99.6 (97.5) | 99.6 (99.6) |
| Redundancy | 6.6 (6.4) | 6.1 (6.1) | 6.0 (5.9) |
| Rsym (%) | 6.7 (300) | 7.4 (267) | 5.1 (265) |
| Rmeas (%) | 7.0 (327) | 8.1 (292) | 5.3 (257) |
| <I/σI> | 18.4 (0.7) | 12.8 (0.8) | 22.0 (0.7) |
| CC1/2 (%) | 100 (73.4) | 99.9 (67.8) | 100 (72.8) |
| Wilson B (Å2) | 29.3 | 31.2 | 29.2 |
| Structure refinement | |||
| Rcryst/Rfree (%) | 18.4/21.4 | 16.9/19.1 | 17.0/20.1 |
| RMSD bond lengths (Å) | 0.007 | 0.006 | 0.007 |
| RMSD bond angles (°) | 1.0 | 1.0 | 1.1 |
| Molprobity score | 1.24 | 1.57 | 1.97 |
| Ramachandran favoured/ outliers (%) | 100/0 | 98.7/0 | 100/0 |