Table 1.
Crystallographic Data and Refinement Statistics
| Crystallographic Data | |
|---|---|
| Resolution range (Å) | 44.24–3.0 (3.107–3.0) |
| Space group | P1 |
| Unit cell | |
| a, b, c (Å) | 65.35, 65.65, 81.92 |
| α, β, γ (°) | 101.29, 90.94, 107.97 |
| Total reflections | 24,696 (2487) |
| Completeness (%) | 97.39 (97.30) |
| Wilson B-factor | 53.71 |
| Reflections used in refinement | 24,696 (2487) |
| Reflections used for R-free | 1261 (104) |
| Refinement | PDB: 4RWT | Revised (PDB: 5WFN) |
|---|---|---|
| R-work | 0.2480 (0.2982) | 0.2081 (0.2670) |
| R-free | 0.2570 (0.3006) | 0.2463 (0.3374) |
| Number of nonhydrogen atoms | 9317 | 8908 |
| Protein atoms | 9253 | 8844 |
| Ligand atoms (AMPPNP, Mg2+) | 64 | 64 |
| Number of amino acids | 1186 | 1126 |
| Root mean square bonds (Å) | 0.011 | 0.009 |
| Root mean square angles (°) | 1.30 | 0.89 |
| Ramachandran plot | ||
| Favored (%) | 87.93 | 93.00 |
| Allowed (%) | 8.33 | 6.46 |
| Outliers (%) | 3.74 | 0.54 |
| Rotamer outliers (%) | 11.74 | 3.09 |
| Clashscore | 25.47 | 5.06 |
| Average B-factor (Å2) | 50.35 | 56.74 |
| Protein atoms | 50.36 | 56.68 |
| Ligand atoms | 48.08 | 64.69 |
Statistics for the highest-resolution shell are shown in parentheses.