Table 1. Summary of data collection and refinement statistics.
| Data collection statistics¹ | Monomer | Native dimer | Inhibited dimer |
|---|---|---|---|
| X-ray source | BESSY II/BL14.1 | BESSY II/BL14.1 | BESSY II/BL14.1 |
| Wavelength (Å) | 0.91841 | 0.91841 | 0.91841 |
| Temperature (K) | 100 | 100 | 100 |
| Space group | P212121 | P212121 | P212121 |
| a/b/c (Å) | 40.17/98.61/131.11 | 51.38/75.98/110.76 | 52.06/76.23/111.05 |
| Max. resolution (Å) | 2.05 (2.16–2.05) | 2.10 (2.21–2.10) | 2.03 (2.14–2.03) |
| Unique reflections | 33,525 | 25,947 | 29,319 |
| Redundancy | 6.5 (6.3) | 6.5 (6.7) | 6.5 (6.3) |
| Rmeas (%) | 7.3 (77.4) | 7.8 (88.5) | 11.5 (82.1) |
| Mean I/σ(I) | 16.3 (2.7) | 19.3 (2.4) | 13.1 (2.2) |
| Completeness (%) | 99.6 (97.8) | 99.8 (99.2) | 99.9 (99.4) |
| Wilson B-factor (Å2) | 44.0 | 44.7 | 35.0 |
| Solvent content (%) | 49.6 | 39.5 | 40.6 |
| Refinement statistics | |||
| Resolution (Å) | 78.8–2.05 | 62.7–2.10 | 62.8–2.03 |
| No. of reflections | 33,525 | 25,947 | 29,319 |
| R/Rfree² (%) | 17.9/22.7 | 17.8/23.7 | 17.0/23.4 |
| Figure of merit | 0.837 | 0.791 | 0.825 |
| Protein residues/water molecules | 435/148 | 442/133 | 437/263 |
| R.m.s.d. of bond lengths (Å) | 0.019 | 0.015 | 0.016 |
| R.m.s.d. of bond angles (°) | 1.993 | 1.722 | 1.762 |
| Average B-factor (Å2) | 52.0 | 49.0 | 36.0 |
| Ramachandran statistics ³ (%) | |||
| Most favored regions | 96.55 | 97.06 | 96.80 |
| Outliers | 0 | 0 | 0.23 |
¹ Numbers in parentheses refer to the highest resolution shell.
² R = Σ||Fo-|Fc||/Σ|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively. Rfree = analogous to R-factor except the summation is over 5% of reflections excluded for refinement.
³ Categories were defined using MolProbity [55].