Table 1. Data collection, processing, refinement, and phasing statistics.
| Statistics | SeMet λ = 0.9806 Å | SeMet λ = 0.9799 Å | SeMet λ = 0.9683 Å | α-KIV complex λ = 1.5418 Å | Leucine complex λ = 1.5418 Å |
|---|---|---|---|---|---|
| Data collection and processing | |||||
| Resolution, Å | 50-2.6 | 50-2.6 | 50-2.7 | 30-2.0 | 30-2.3 |
| Total reflections | 246,934 | 247,857 | 137,560 | 718,275 | 185,034 |
| Unique reflections | 34,054 | 34,207 | 33,783 | 74,305 | 49,393 |
| Completeness (final shell), % | 99.2 (98.4) | 99.3 (98.5) | 99.0 (98.1) | 98.4 (96.0) | 99.8 (100.0) |
| I/σ (final shell) | 14.8 (4.2) | 16.9 (5.0) | 11.1 (3.3) | 34.6 (3.0) | 16.0 (3.1) |
| Rmerge (final shell), % | 9.2 (44) | 8.5 (37) | 8.7 (38) | 7.2 (65) | 10.9 (45) |
| Rano | 0.074 | 0.063 | 0.073 | ||
| Refinement | |||||
| No. of reflections, working/test | 66,888/3,740 | 44,419/2,467 | |||
| R/Rfree | 0.169/0.197 | 0.191/0.244 | |||
| rms deviations, bonds/angles | 0.016/1.47 | 0.015/1.46 | |||
| Average B factors, Å2 | 39.2 | 29.6 | |||
| Protein atoms | 8,670 | 8,610 | |||
| Substrate atoms | 16 | 18 | |||
| Ions | 3 | 0 | |||
| Water molecules | 466 | 281 | |||
| Phasing | |||||
| solve figure of merit (22× Se) | 0.43 | ||||
| solveZ score | 72.09 | ||||
| resolve figure of merit | 0.53 |