Table 1.
Data collection and refinement statistics
| Lpd-Compound SL827 | |
|---|---|
| Data collection* | |
| Space group | P21 |
| Cell dimensions | |
| a, b, c (Å) | 82.52, 111.95, 98.03 |
| α, β, γ (°) | 90, 94.43, 90 |
| Resolution (Å) | 40–2.4 (2.44–2.40) |
| Total reflections | 202954 |
| Unique reflections | 67889 (3369) |
| Wilson B | 30.0 |
| R merge | 0.097 (0.475) |
| Rpim | 0.066 (0.318) |
| I / σI | 15.5 (3.6) |
| Completeness (%) | 96.1 (95.7) |
| Redundancy | 3.0 (3.0) |
| Refinement | |
| Resolution (Å) | 40–2.4 (2.43–2.4) |
| No. reflections | 66805/2600 |
| Rwork / Rfree | 16.9(20.7)/22.2(28.6) |
| No. atoms | |
| Protein | 13900 |
| FAD | 212 |
| SL827 | 100 |
| Water | 459 |
| Average B-factors | |
| Protein (protomer A/B/C/D) | 37.2/ 39.4/37.9/41.2 |
| FAD (protomer A/B/C/D) | 30.6/35.2/30.7/33.3 |
| SL827 (protomer A/B/C/D) | 36.0/44.7/40.1/41.1 |
| Water | 38.5 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.004 |
| Bond angles (°) | 0.880 |
| MolProbity score | |
| All atom contacts | 100th percentile |
| Protein Geometry | 99th percentile |
* One crystal. *Highest-resolution shell shown in parentheses.