Table 1.
Summary of crystallographic information
| Structure | mDXO mutant + 3′-FADP | mDXO mutant + CoA | SpRai1 mutant + 3′-FADP | SpRai1 wild-type + 3′-FADP |
|---|---|---|---|---|
| Data Collection | ||||
| Space group | P21 | P21 | C2 | C2 |
| Cell dimensions | ||||
| a, b, c (Å) | 50.0, 87.9, 53.3 | 49.9, 87.7, 54.0 | 101.3, 60.4, 72.8 | 100.6, 60.0, 72.5 |
| α, β, γ (º) | 90, 113.4, 90 | 90, 112.2, 90 | 90, 104.1, 90 | 90, 104.7, 90 |
| Resolution (Å)a | 48.9–1.6 (1.66–1.6) | 46.2–1.6 (1.66–1.6) | 45.9–1.9 (1.97–1.9) | 48.7–1.9 (1.97–1.9) |
| Rmerge (%) | 4.1 (31.8) | 2.8 (46.7) | 2.0 (58.0) | 3.3 (51.7) |
| I/σI | 14.3 (2.6) | 14.0 (1.5) | 18.6 (1.9) | 16.8 (1.9) |
| Completeness (%) | 99.8 (97.5) | 99.6 (98.2) | 99.1 (98.6) | 98.3 (97.9) |
| No. of reflections | 54743 | 56497 | 33335 | 32425 |
| Redundancy | 1.9 (1.9) | 2.0 (2.0) | 2.0 (2.0) | 1.9 (1.9) |
| Refinement | ||||
| Resolution (Å) | 48.9–1.6 (1.66–1.6) | 49.9–1.6 (1.66–1.6) | 45.9–1.9 (1.97–1.9) | 48.7–1.9 (1.97–1.9) |
| Rwork (%) | 19.9 (27.7) | 18.5 (42.5) | 17.2 (26.8) | 19.1 (29.4) |
| Rfree (%) | 23.4 (28.6) | 21.4 (44.0) | 21.0 (26.9) | 22.9 (31.0) |
| Number of atoms | 3343 | 3349 | 2777 | 2800 |
| Protein | 2910 | 2921 | 2581 | 2566 |
| Ligand/Ion | 61 | 48 | 57 | 64 |
| Water | 372 | 380 | 139 | 170 |
| B-factors (Å2) | 25.8 | 29.3 | 52.9 | 45.8 |
| Protein | 24.1 | 28.2 | 52.9 | 45.6 |
| Ligand | 30.2 | 31.7 | 49.1 | 41.0 |
| Water | 38.5 | 38.2 | 55.5 | 50.4 |
| r.m.s.d. | ||||
| Bond lengths (Å) | 0.010 | 0.012 | 0.010 | 0.011 |
| Bond angles (°) | 1.33 | 1.17 | 1.33 | 1.40 |
aThe numbers in parentheses are for the highest resolution shell.