Table 1. X-ray data collection and crystal refinement statistics.
| mesotrypsin-diminazene | |
|---|---|
| PDB code | 5TP0 |
| Data collection | |
| Space group | P212121 |
| Cell dimensions | |
| a, b, c (Å) | 40.92, 64.44, 80.68 |
| α, β, γ (°) | 90, 90, 90 |
| Resolution (Å) | 50–1.25 (1.27–1.25) |
| Rmerge | 0.045 (0.222) |
| Rmeas | 0.047 (0.250) |
| Rp.i.m | 0.013 (0.112) |
| CC1/2 | ND (0.954) |
| I/σI | 52.1 (5.1) |
| Completeness (%) | 98.4 (82.3) |
| Redundancy | 11.1 (4.5) |
| Refinement | |
| Resolution (Å) | 50–1.25 |
| No. reflections | 55799 |
| Rwork / Rfree | 11.8 / 13.7 |
| No. atoms | |
| Protein | 1772 |
| Ligand/ion | 42 (1 CA, 4 SO4, 1 DRG) |
| Water | 226 |
| B-factors | |
| Protein | 12 |
| Ligand/ion | 18 |
| Water | 27 |
| Ramachandran statistics | |
| Favored (%) | 99 |
| Allowed (%) | 1 |
| Outliers (%) | 0 |
| R.m.s deviations | |
| Bond lengths (Å) | 0.0252 |
| Bond angles (°) | 2.17 |
Values from highest resolution shell are shown in parentheses.
ND, CC1/2 for full dataset was not reported by HKL-2000.