Table 2.
Data collection and refinement statistics.
| KLK8-Ca | KLK8-leup | |
|---|---|---|
| Data collection | ||
| Space group | P2 1 2 1 2 1 | P2 1 |
| Cell dimensions | ||
| a, b. c (Å) | 46.00, 51.74, 82.86 | 83.10, 46.04,103.35 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90,00, 91.40, 90.00 |
| Resolution (Å) | 50.0 − 2.30 (2.38 − 2.30)* | 83.10 − 2.10 (2.21 − 2.10)* |
| Rmerge/Rpim (%) | 15.3 (37.2)/7.0 (23.0) | 17.8 (38.0)/10.6 (26.7) |
| I/σ | 8.1 (3.3) | 6.1 (2.8) |
| Completeness (%) | 99.7 (97.3) | 97.7 (93.2) |
| Average multiplicity | 9.3 (6.6) | 3.4 (2.6) |
| CC(1/2) | 0.995 (0.966) | 0.975 (0.705) |
| Refínement | ||
| Resolution in refinement (Å) | 43.9 − 2.30 (2.38 − 2.30) | 65.53 − 2.10 (2.15 − 2.10) |
| Completeness (%) | 99.6 (98.6) | 97.7 (88.3) |
| No. reflections/reflections test set | 9190 (872)/435 (44) | 45152 (2508)/2354 (122) |
| Rwork/Rfree (%) | 22.1 (30.0)/26.6 (33.2) | 21.2 (26.5)/25.9 (27.0) |
| No. atoms | ||
| Protein | 1711 | 6844 |
| Ligand/ion | 1 (Ca2+) | 120 (Leup)/4 (Ca2+) |
| Water | 84 | 1137 |
| B -factors, (Å 2 ) | ||
| Protein | 29.4 | 15.0 |
| Ligand/ion | 26.2 (Ca2+) | 20.1 (Leup)/29.5 (Ca2+) |
| Water | 29.0 | 21.9 |
| R. m. s. deviations | ||
| Bond lengths (Å) | 0.006 | 0.004 |
| Bond angles (°) | 0.721 | 0.771 |
| PDB accession code | 5MS3 | 5MS4 |
*Highest resolution shell in parentheses.