Table 1. Crystallographic parameters, data-set statistics and renement statistics for data scaled with DIALS and solved by molecular replacement and renement (see text).
Values in parentheses are for the outer shell.
| Thermolysin | TehA | |
|---|---|---|
| Crystal parameters | ||
| Space group | P6122 | R3:H |
| Unit-cell parameters (Å) | a = b = 92.339, c = 127.707 | a = b = 98.434, c = 136.012 |
| Data-set statistics | ||
| Resolution (Å) | 79.97–1.50 (1.53–1.50) | 72.23–2.30 (2.34–2.30) |
| CC1/2 | 1.000 (0.262) | 0.998 (0.748) |
| R merge | 0.216 (5.965) | 0.135 (0.745) |
| R meas | 0.217 (6.025) | 0.140 (0.780) |
| R p.i.m. | 0.025 (0.811) | 0.032 (0.224) |
| 〈I/σ(I)〉 | 12.3 (0.2) | 16.9 (3.2) |
| Completeness (%) | 97.58 (83.09) | 95.23 (93.62) |
| Multiplicity | 72.9 (51.1) | 14.3 (9.9) |
| Observations | 3700696 (108764) | 297618 (10428) |
| Unique reflections | 50774 (2128) | 20821 (1057) |
| Wilson plot B factor (Å2) | 20.2 | 48.5 |
| Refinement statistics | ||
| Work-set reflections | 45981 | 19824 |
| Free-set reflections | 2413 | 994 |
| R work (%) | 19.1 | 15.1 |
| R free (%) | 21.6 | 18.6 |