Table 1 Data collection and refinement statistics
From: Small molecule inhibitors reveal allosteric regulation of USP14 via steric blockade
| Â | USP14-IU1 | USP14-IU1-47 | USP14-IU1-206 | USP14-IU1-248 |
|---|---|---|---|---|
Space group | P21 | P21 | P21 | P212121 |
Unit cell (Ã…, Ëš) | 57.869 81.67 107.371 | 58.427 81.404 108.161 | 58.31 81.186 108.511 | 81.809 104.351 118.271 |
Unit cell (Ëš) | 90, 93.68, 90 | 90, 94.624, 90 | 90, 94.741, 90 | 90, 90, 90 |
Resolution (Å) | 50.00–1.96 (2.03–1.96) | 40.00–2.20 (2.28–2.20) | 30.00–2.21 (2.29-2.21) | 36.25–2.53 (2.62–2.53) |
<I/σI> | 28.25 (2.32) | 33.05 (3.95) | 19.46 (3.41) | 16.93 (3.14) |
Completeness (%) | 96.71 | 93.66 | 95.89 | 98 |
Redundancy | 3.4 (3.3) | 4.3 (3.4) | 3.1 (2.8) | 5.5 (5.8) |
Wilson B factor | 36.57 | 45.48 | 41.77 | 49.9 |
No. of reflections | 68,318 | 48,528 | 48,730 | 33,924 |
Rwork/Rfree | 0.1885/0.2181 | 0.1875/0.2317 | 0.2062/0.2469 | 0.2105/0.2670 |
No. of atoms | ||||
  Protein | 5388 | 5429 | 5390 | 5413 |
  Ligand | 44 | 46 | 48 | 50 |
  Water | 322 | 183 | 274 | 104 |
B factor | ||||
  Protein | 46.86 | 49.49 | 55.31 | 58.85 |
  Ligand | 45.25 | 53.36 | 50.55 | 57.93 |
  Water | 41.53 | 35.86 | 40.77 | 42.83 |
R.M.S. deviations | ||||
  Bond length (Å) | 0.008 | 0.008 | 0.008 | 0.003 |
  Bond angles (˚) | 1.208 | 1.221 | 1.08 | 0.75 |
