Table 1.
Data collection, refinement statistics, and structure validation for the 1,3 trans-divalent and cis-divalent streptavidin structures.
| 1,3 trans-divalent (4BX6) | cis-divalent (4BX5) | 1,3 trans-divalent with biotin-4-fluorescein (4BX7) | |
|---|---|---|---|
| Data collection | |||
| Space group | P1211 | P1211 | P3121 |
| Asymmetric unit | Tetramer | Tetramer | Dimer |
| Unit cell size (Å) | 47.04 × 81.59 × 65.12 | 46.22 × 84.24 × 58.25 | 64.41 × 64.41 × 103.13 |
| Unit cell angles (°) | 90 × 95.94 × 90 | 90 × 98.81 × 90 | 90 × 90 × 120 |
| Completeness (%) | 98.00 | 92.59 | 99.77 |
| Refinement | |||
| Resolution (Å) | 1.59–24.98 | 1.43–42.12 | 2.26–49.06 |
| No. of reflections | 64,074 | 75,108 | 12,059 |
| Rwork/Rfree | 0.1640/0.1866 | 0.1601/0.1873 | 0.1839/0.2369 |
| No. of atoms | |||
| Protein | 3756 | 3739 | 1768 |
| Heteroatoms | 24 | 42 | 54 |
| Water | 466 | 517 | 78 |
| B-factors (mean of all atoms, Å2) | |||
| Wilson plot | 20.98 | 14.65 | 42.43 |
| Mean B value | 28.40 | 22.00 | 45.10 |
| rmsd | |||
| Bond length (Å) | 0.011 | 0.01 | 0.01 |
| Bond angle (°) | 1.28 | 1.14 | 0.94 |
| Structure validation | |||
| MolProbity clash score | 3.65 (97th percentile) | 2.71 (98th percentile) | 2.29 (100th percentile) |
| Poor rotamers (%) | 2.01 | 0.57 | 2.33 |
| Ramachandran outliers (%) | 0.43 | 0.00 | 0.00 |
| Ramachandran favored (%) | 97.02 | 97.65 | 97.85 |
| MolProbity score | 1.55 (85th percentile) | 1.13 (98th percentile) | 1.32 (100th percentile) |
| Residues with bad bonds (%) | 0.00 | 0.00 | 0.00 |
| Residues with bad angles (%) | 0.00 | 0.00 | 0.00 |