Table 1.
X-ray data collection and refinement statistics
| ATL1-R77A; Mg2+, GDP 1–446 | ATL1-R77A/F151S; Mg2+, GDP 1–446 | ATL1-F151S; Mg2+, GDP·AlFx 1–446 | ATL1 G domain; Mg2+, GDP 1–339 | |
|---|---|---|---|---|
| Data collection | ||||
| X-ray source | CHESS | CHESS | CHESS | CHESS |
| Wavelength | 0.9759 | 0.6314 | 0.977 | 0.9759 |
| Space group | P1 | P1 | P212121 | F23 |
| Unit cell | ||||
| a, b, c (Å) | 51.1, 68.4, 75.9 | 52.1, 68.1, 76.0 | 49.6, 115.7, 184.3 | 308, 308, 308 |
| α, β, γ (degrees) | 117.0, 89.8, 99.0 | 116.9, 90.8, 98.5 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 42.36–1.95 (2.06 – 1.95)a | 42.75–1.99 (2.10–1.99) | 49.0–1.90 (2.00–1.90) | 48.70–3.00 (3.16–3.00) |
| No. of reflections | ||||
| Total | 153,067 (22,418) | 117,856 (15,186) | 571,474 (55,219) | 1,229,123 |
| Unique | 63,315 (9210) | 60,236 (7994) | 83,775 (11,190) | 48,244 (7006) |
| Completeness (%) | 96.4 (96.2) | 95.7 (86.9) | 98.8 (92.6) | 99.9 (99.8) |
| Multiplicity | 2.4 (2.4) | 2.0 (1.9) | 6.8 (4.9) | 25.5 (25.3) |
| I/σ(I) | 7.1 (2.1) | 9.9 (1.5) | 10.7 (1.3) | 22.8 (3.0) |
| Rmeas (%) | 10.3 (56.0) | 8.6 (85.7) | 12.9 (137.3) | 20.1 (145.5) |
| Rmerge (%) | 7.9 (43.0) | 6.4 (63.4) | 11.9 (123.5) | 19.7 (142.6) |
| CC½ | 0.991 (0.784) | 0.996 (0.598) | 0.997 (0.419) | 0.999 (0.847) |
| Refinement | ||||
| Rwork/Rfree (%) | 20.5/23.9 | 20.3/24.4 | 17.8/22.2 | 17.0/20.5 |
| RMSD | ||||
| Bond length (Å) | 0.007 | 0.009 | 0.007 | 0.002 |
| Bond angles (degrees) | 0.929 | 0.973 | 0.865 | 0.534 |
| No. of atoms | ||||
| Protein | 5872 | 6088 | 6660 | 9730 |
| Ligands | 94 | 63 | 116 | 116 |
| Water | 281 | 198 | 557 | 92 |
| Average B-factors (Å2) | ||||
| Protein (total) | 43.3 | 44.3 | 35.3 | 68.0 |
| Ligands | 40.8 | 54.8 | 33.2 | 49.7 |
| Water | 44.0 | 38.8 | 42.4 | 52.9 |
| Ramachandran (%) | ||||
| Favored | 97.7 | 98.0 | 98.2 | 96.4 |
| Outliers | 0 | 0 | 0 | 0 |
| PDB code | 6B9D | 6B9E | 6B9F | 6B9G |
a Values in parentheses are for the highest-resolution bin.