TABLE 1.
Data collection and refinement statistics
| Atu3025 | SeMet Atu3025 | H531A/ΔGGG | |
|---|---|---|---|
| Space group | P1 | P212121 | P212121 |
| Unit cell parameters (Å, °) | a = 64.2, b = 68.2, c = 108.9 α = 78.3, β = 89.3, γ = 88.6 | a = 107.8, b = 108.1, c = 301.1 | a = 81.8, b = 99.7, c = 109.2 |
| Data collection | |||
| Wavelength (Å) | 1.0000 | 0.9792 | 1.0000 |
| Resolution limit (Å) | 50.0–2.10 (2.17–2.10)a | 50.0–3.40 (3.52–3.40)a | 50.0–2.99 (3.11–2.99)a |
| Total reflections | 260,783 | 341,167 | 77,140 |
| Unique reflections | 104,273 | 49,442 | 18,590 |
| Redundancy | 2.5 (1.2) | 3.8 (3.7) | 4.2 (4.2) |
| Completeness (%) | 96.7 (88.7) | 95.0 (89.8) | 99.5 (99.9) |
| I/δ (I) | 5.3 (2.3) | 5.2 (4.1) | 11.2 (4.9) |
| Rmerge (%) | 5.8 (24.8) | 12.5 (35.0) | 9.9 (36.1) |
| Refinement | |||
| Final model | |||
| Protein residues | 764, 763 (molecules A, B) | 766 | |
| Water | 1,067 | 62 | |
| Chloride ions | 2 | ||
| Sugar (ΔGGG) | 1 | ||
| Resolution limit (Å) | 40.9–2.11 (2.16–2.11) | 37.9–2.99 (3.07–2.99) | |
| Used reflections | 95,821 (6,080) | 17,479 (1,221) | |
| Completeness (%) | 96.4 (83.6) | 99.0 (94.6) | |
| Average B-factor (Å2) | |||
| Protein | 23.5, 28.7 (molecules A, B) | 37.7 | |
| Water | 33.6 | 24.6 | |
| Chloride ions | 19.0 | ||
| Sugar (ΔGGG) | 48.7 | ||
| R-factor (%) | 18.3 (21.8) | 19.9 (28.9) | |
| Rfree (%) | 22.4 (25.4) | 26.2 (34.1) | |
| Root mean square deviations | |||
| Bond (Å) | 0.007 | 0.008 | |
| Angle (°) | 1.04 | 1.064 | |
| Ramachandran plot (%) | |||
| Favored regions | 97.1 | 95.3 | |
| Allowed regions | 2.9 | 4.7 | |
a Data on the highest shells are given in parentheses.