Table 1.
Data collection and refinement statistics
| BauB-Acb2-Fe3+ | |
|---|---|
| PDB ID | 6MFL |
| Data Collection | |
| Resolution range (Å) | 68 – 1.9 (1.94–1.90) |
| Space group | P 21 |
| Unit cell a, b, c (Å) α, β, γ (°) | 37.8, 137.1, 56.2, 90, 90.0, 90 |
| Number Crystals | 2 |
| Total Observations | 347119 (22375) |
| Unique reflections | 44580 (2908) |
| Multiplicity | 7.8 |
| Completeness (%) | 99.2 (99.6) |
| Mean I/sigma(I) | 11.6 (5.6) |
| RMERGE | 0.178 (0.570) |
| RMEAS | 0.204 (0.662) |
| CC1/2 | 0.970 (0.679) |
| Structure Refinement | |
| Reflections used in refinement | 44255 |
| Reflections used for RFREE | 2140 |
| RWORK | 16.9 |
| RFREE | 21.4 |
| Number of non-hydrogen atoms | |
| macromolecules | 4928 |
| ligands | 102 |
| solvent | 372 |
| Wilson B-factor (Å2) | 13.8 |
| Average B-factor (Å2) | |
| Chain A (main, side) | 14.8, 20.5 |
| Chain B (main, side) | 13.9, 20.4 |
| Acb2Fe | 18.0 |
| Water | 23.3 |
| Ethylene glycol | 34.7 |
| RMSD bond lengths (Å) | 0.01 |
| RMSD bond angles (°) | 1.12 |
| Ramachandran analysis | |
| favored (%) | 97.0 |
| allowed (%) | 3.0 |
| outliers (%) | 0.0 |
| Rotamer outliers (%) | 0.8 |
| MolProbity Clashscore | 2.9 |