Table 1.
Crystallographic data statistics
| Data collection | |||
| Crystal | MDE-BeFx | MD-NF | MDE NF+MgADP |
| PDB code | 1W7J | 1W8J | 1W7I |
| Space group | C2 | P212121 | P21 |
| Molecules/asymmetric unit | 1 | 4 | 1 |
| Resolution range | 84.50–2 (2.05–2) | 119.53–2.7 (2.84–2.7) | 111.8–3 (3.07–3) |
| Measured reflections | 536 171 | 1 500 948 | 362 803 |
| Unique reflections | 86 066 | 99 928 | 21 972 |
| Completeness (%) | 99.8 (100) | 99.9 (99.9) | 97.2 (88.3) |
| I/σ | 14.9 (3.9) | 15.7 (3.8) | 18.3 (3.1) |
| Rsym (%) | 6.5 (32.3) | 8.2 (35.3) | 8.1 (28.4) |
| Refinement | |||
| Resolution (Å) | 84.5–2 | 119.53–2.7 | 111.8–3 |
| Protein atoms | 6897 | 22 701 | 6872 |
| Ligand atoms | 32 | 40 | 27 |
| Water molecules | 525 | 40 | 11 |
| R.m.s.d. from ideal values | |||
| Bond length (Å) | 0.009 | 0.018 | 0.012 |
| Bond angle (deg) | 1.123 | 1.667 | 1.246 |
| Rcryst (%) | 19.5 | 25.4 | 24.8 |
| Rfree (%) | 22.5 | 30.7 | 31.8 |