Table 1.
Crystallographic data and refinement statistics
| Dataset | Native | SeMet |
| Data collection* | ||
| Source | APS 24IDC | APS 24IDC |
| Wavelength, Å | 0.979 | 0.979 |
| No. of crystals | 1 | 1 |
| Space group | P21 | P3121 |
| Cell dimensions | ||
| a,b,c, Å | 88.51, 80.35, 97.33 | 58.1, 58.1, 347.1 |
| α,β,γ, ° | 90, 116.58, 90 | 90, 90, 120 |
| Resolution, Å | 44.3–2.41 (2.49–2.41) | 49.8–2.55 (2.64–2.55) |
| Completeness, % | 98.0 (91.0) | 99.0 (100.0) |
| Total reflections | 150,619 (12,207) | 221,836 (18,312) |
| Unique reflections | 46,438 (4,285) | 23,371 (2,261) |
| Wilson B-factor | 47.3 | 58.8 |
| Redundancy | 3.2 (2.8) | 9.5 (7.9) |
| Rmerge, % | 6.1 (41.6) | 7.9 (56.8) |
| CC1/2, % | 99.8 (81.0) | 99.9 (94.5) |
| CC*, % | 100.0 (94.6) | 100.0 (98.6) |
| <I>/σ(I) | 11.6 (2.3) | 21.5 (3.5) |
| FOM (Phaser – 4 Se) | 0.19 | |
| FOM (Resolve) | 0.53 | |
| Refinement* | ||
| Resolution, Å | 44.3–2.41 (2.49–2.41) | 49.8–2.55 (2.64–2.55) |
| No. of reflections (work/free) | 44,530/1,880 | 22,174/1,152 |
| Rwork/Rfree, % | 17.6 (24.5)/21.2 (29.4) | 20.2 (28.6)/24.3 (28.4) |
| No. of atoms | 6,770 | 3,333 |
| Protein | 6,587 | 3,301 |
| Ligand | 14 | 1 |
| Water | 169 | 31 |
| Average B-factors, Å2 | 58.6 | 89.0 |
| Protein | 58.9 | 81.1 |
| Ligand | 58.4 | 75.7 |
| Water | 47.8 | 65.9 |
| rmsd | ||
| Bond lengths, Å | 0.002 | 0.004 |
| Bond angles, ° | 0.61 | 0.70 |
| Molprobity† | ||
| Favored, % | 96.1 (778) | 95.3 (385) |
| Allowed, % | 100.0 (810) | 100.0 (404) |
| Outliers, % | 0.0 (0) | 0.0 (0) |
| Clash score | 100th percentile | 100th percentile |
| Molprobity score | 100th percentile | 100th percentile |
| PDB code | 5FG0 | 5FG1 |