Table 1.
X-ray data collection and model refinement statistics
| N-NTD/A58-20 complex | |
|---|---|
| Data collection | |
| Space group | P212121 |
| Unit cell dimensions | |
| a, b, c (Å) | 37.80, 54.13, 98.81 |
| Resolution (Å) | 47.5−1.55 (1.61−1.55) |
| Total reflections | 175 455 (5151) |
| Unique reflections | 27 781 (1655) |
| Completeness (%) | 91.87 (55.38) |
| Multiplicity | 6.3 (3.1) |
| R merge | 0.0735 (0.425) |
| R meas | 0.0798 (0.505) |
| R pim | 0.0306 (0.265) |
| I / σI | 16.93 (1.88) |
| CC1/2 | 0.934 (0.804) |
| Refinement | |
| Resolution (Å) | 47.48–1.55 (1.61–1.55) |
| No. reflections | 27 753 (1653) |
| R work/Rfree | 0.159/0.191 |
| No. atoms | 1654 |
| Protein | 1397 |
| Ligand/ion | 20 |
| Water | 237 |
| B-factor (Å2) | 28.53 |
| Protein | 24.83 |
| Ligand/ion | 37.90 |
| Water | 35.78 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.013 |
| Bond angles (°) | 1.26 |
Statistics for the highest-resolution shell are shown in parentheses.