Table 2.
X-ray data collection and refinement statistics
| Structure name | Mesotrypsin/APPIM17C/I18F/F34C | Mesotrypsin/KD1TFPI1K15R/I17C/I34C |
|---|---|---|
| PDB code | 6HAR | 6BX8 |
| Data collection | ||
| Resolution range (Å) | 46.47–1.50 | 60.06–1.98 |
| Space group | P21 | P1 |
| a, b, c (Å) | 34.09, 82.78, 46.56 | 35.14, 87.20, 90.84 |
| α, β, γ (°) | 90.00, 93.63, 90.00 | 94.81, 93.03, 92.46 |
| Total/unique reflections | 78,755/40,015 | 116,262/70,450 |
| R-merge | 0.048 (0.627)a | 0.067 (0.249) |
| R-meas | 0.068 (0.887) | 0.095 (0.352) |
| R-pim | 0.057 (0.771) | 0.0674 (0.249) |
| CC1/2 | 0.997 (0.492) | 0.971 (0.887) |
| Multiplicity | 4.3 (3.4) | 1.7 (1.7) |
| Completeness (%) | 96.8 (87.2) | 93.0 (92.2) |
| Mean I/σ(I) | 7.3 (1.0) | 6.5 (2.5) |
| Refinement | ||
| Reflections used in refinement | 40,008 (3687) | 69,456 (6906) |
| Reflections used for R-free | 2000 (172) | 3375 (333) |
| R-work/R-free | 0.169/0.193 | 0.192/0.221 |
| No. of non-hydrogen atoms | 2437 | 9070 |
| Macromolecules | 2182 | 8229 |
| Ligands | 5 | 20 |
| Solvent | 250 | 821 |
| Protein residues | 278 | 1113 |
| RMSD bonds (Å) | 0.005 | 0.019 |
| RMSD angles (°) | 0.79 | 1.81 |
| Ramachandran favored (%) | 98.54 | 97.72 |
| Ramachandran allowed (%) | 1.46 | 2.28 |
| Ramachandran outliers (%) | 0.00 | 0.00 |
| Average B-factor | 19.93 | 30.91 |
| Macromolecules | 19.10 | 29.84 |
| Ligands | 28.89 | 50.53 |
| Solvent | 27.03 | 41.1 |
a Numbers in parentheses indicate statistics for the highest resolution shell.