TABLE 1.
Data collection and refinement statistics
| Protein |
||
|---|---|---|
| BBS91–407 SeMet derivativea | BBS91–407 nativea | |
| Data collection | ||
| Space group | P21212 | P21212 |
| a, b, c (Å) | 136.42, 81.88, 85.65 | 136.14, 81.62, 85.49 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Wavelength (Å) | 0.9792 | 0.9792 |
| Resolution range (Å) | 44.70–1.80 (1.83–1.80) | 50.00–2.40 (2.44–2.40) |
| Total reflections | 327,946 | 120,972 |
| Unique reflections | 171,175 | 36,128 |
| Completeness (%) | 99.9 (99.9) | 95.2 (78.0) |
| Redundancy | 3.7 (3.7) | 3.3 (2.7) |
| Anomalous completeness (%) | 99.0 | |
| Rsym (%) | 8.6 (99.0) | 14.9 (57.0) |
| Rp.i.m. (%) | 5.1 (59.7) | 9.3 (40.1) |
| I/σ | 23.3 (1.1) | 8.8 (1.2) |
| CC1/2 (%) | 99.6 (58.3) | 99.1 (66.9) |
| Refinement | ||
| Resolution range (Å) | 36.94–1.80 | |
| Rwork (%) | 16.9 | |
| Rfree (%) | 20.0 | |
| Coordinate error (Å) | 0.2 | |
| Number of reflections | ||
| Total | 171,157 | |
| Rfree reflections | 3,941 | |
| Number of non-hydrogen atoms | 6,141 | |
| Protein atoms | 5,424 | |
| Water atoms | 717 | |
| RMS deviations | ||
| Bond lengths (Å) | 0.008 | |
| Bond angles (°) | 1.119 | |
| Average B factors (Å2) | ||
| Protein | 35.4 | |
| Water | 48.4 | |
| Ramachandran (%) | ||
| Favored (%) | 97.3 | |
| Allowed (%) | 2.7 | |
| Outlier (%) | 0.0 | |
| Clashscore | 5.6 | |
| MolProbity score | 1.52 | |
| MolProbity percentile | 93rd | |
| PDB ID | 4YD8 | |
a Organism: H. sapiens.