Table 2. Room temperature data collection and refinement statistics.
| Apo | Sisomicin | |||
| X-ray | Neutron | X-ray | Neutron | |
| Resolution range | 50.0 to 2.0 (2.07 to 2.00) | 15.0 to 2.3 (2.38 to 2.30) | 50.0-1.9 (1.97 to 1.90) | 15.0 to 2.20 (2.28 to 2.20) |
| Space group | I 2 | I 2 | ||
| Unit cell | ||||
| a, b, and c (Å) | 51.6, 86.1, and 78.8 | 50.8, 86.2, and 76.9 | ||
| β (°) | 94.0 | 94.5 | ||
| Unique reflections | 22,336 | 14,029 | 25,874 | 15,519 |
| Multiplicity* | 3.4 (3.4) | 2.8 (2.2) | 1.7 (1.6) | 2.8 (2.5) |
| Completeness (%) | 97.4 (95.3) | 91.3 (84.3) | 99.3 (97.2) | 92.5 (89.3) |
| Mean I/sigma(I) | 11.5 (3.1) | 11.6 (3.0) | 17.2 (3.1) | 10.4 (3.3) |
| R-merge | 0.069 (0.390) | 0.154 (0.287) | 0.047 (0.326) | 0.147 (0.360) |
| Reflections used in refinement | 22,336 | 14,029 | 25,867 | 15,512 |
| Reflections used for R-free | 1126 | 708 | 1286 | 763 |
| R-work (%) | 15.9 | 22.1 | 15.0 | 19.8 |
| R-free (%) | 19 | 24.6 | 18.1 | 22.0 |
| Number of non-hydrogen atoms | ||||
| Macromolecules | 2029 | 2055 | ||
| Ligands | 0 | 31 | ||
| Solvent | 88 | 126 | ||
| RMS (bonds) | 0.010 | 0.013 | ||
| RMS (angles) | 0.934 | 0.81 | ||
| Ramachandran favored (%) | 97.0 | 96.6 | ||
| Ramachandran allowed (%) | 3.0 | 3.0 | ||
| Ramachandran outliers (%) | 0.0 | 0.4 | ||
| Clashscore | 2.5 | 1.8 | ||
| Average B-factor | ||||
| Macromolecules | 55.7 | 52.9 | ||
| Ligands | 53.9 | |||
| Solvent | 58.2 | 59.1 | ||
| PDB code | 6BBR | 6BB2 | ||
*Number in parentheses represents values in the highest-resolution shell.