Table 1. Statistics for data collection and model refinement.
| Data Collection | PDB entry 5ete | PDB entry 5jys |
|---|---|---|
| X-ray Source | Rigaku FR-E+ | Rigaku FR-E+ |
| Detector | Rigaku HTC | Rigaku HTC |
| Wavelength | 0.15418 nm | 0.15418 nm |
| Space group | P6222 | I41 |
| Cell dimensions | a = b = 124.74 Å, c=59.06 Å α = β = 90.00°, γ = 120.00° | a = b = 69.11 Å, c = 97.73 Å α = β = γ = 90.00° |
| Resolution (Å) | 30.8–2.1 (2.16–2.10) | 34.5–1.89 (1.99–1.90) |
| Number of total reflections | 230544 (17841) | 65957 (4185) |
| Number of unique reflections | 16255 (1304) | 18355 (1200) |
| †Rmerge | 9.7 (62.4) | 8.2 (42.8) |
| I/σ(I) | 17.5 (3.8) | 10.4 (2.3) |
| Completeness (%) | 99.8 (100) | 100 (100) |
| †Redundancy | 14.2 (13.7) | 3.6 (3.5) |
| Mn(I) half-set correlation CC(1/2) | 0.998 (0.963) | 0.995 (0.902) |
| Average Mosaicity | 1.8 | 1.01 |
| Resolution (Å) | 30.8–2.01 (2.10–2.01) | 34.5–1.79 (1.83–1.79) |
| Number of total reflections | 77208 (4323) | |
| Number of unique reflections | 18511 (1324) | 21607 (1254) |
| †Rmerge | 0.105 (1.296) | 0.073 (0.629) |
| I/σ(I) | 15.4 (1.7) | 9.4 (1.4) |
| Completeness (%) | 99.7 (98.9) | 100 (100) |
| Redundancy | 14.1 (13.0) | 3.6 (3.4) |
| Refinement (PHENIX) | ||
| Resolution (Å) | 28.46–2.10 (2.23–2.10) | 34.5–1.9 (2.0–1.9) |
| Percentage Data completeness | 99.4 (99.4) | 100 (100) |
| RFree test set | 831 reflections (5.40%) | 961 reflections (5.34%) |
| Wilson B-factor (Å2) | 29.5 | 27.3 |
| Anisotropy | 0.171 | 0.027 |
| No. of non-H protein atoms | 1119 | 1072 |
| No. of water molecules | 128 | 196 |
| Ions and ligands | 4 DIO (1,4-dioxane) | 1 Mg2+ |
| aRwork | 0.167 (0.188) | 0.198 |
| bRFree | 0.190 (0.222) | 0.208 |
| Correlation coefficient Fo−Fc | 0.954 (0.939) | 0.94 |
| Average B-factors (Å2) | 31.3 | 30.2 |
| Protein (Å2) | 29.2 | 29.6 |
| Water and other small molecules (Å2) | 40.5 | 42.6 |
| r.m.s. deviations | ||
| Bond lengths (Å) | 0.011 | 0.003 |
| Bond angles (o) | 0.935 | 0.533 |
| MolProbity analysis | ||
| Ramachandran outliers | 0% | 0 |
| Ramachandran favored | 100% | 100 |
| Rotamer outliers | 3% | 0 |
| C-beta deviations | 0 | 0 |
| Clashscore | 0.96 | 0.99 |