Table 1. Crystallographic parameters, data, phasing and refinement statistics.
Values in parentheses are for the highest resolution shell.
| LRR | Thermolysin | |
|---|---|---|
| Crystal parameters | ||
| Space group | P42212 | P6122 |
| Unit-cell parameters (Å) | a = b = 121.49738 (10), c = 57.02179 (9) | a = b = 92.35414 (9), c = 127.7128 (2) |
| Data statistics | ||
| Resolution range (Å) | 57.03–1.45 (1.48–1.45) | 79.97–1.50 (1.54–1.50) |
| No. of unique reflections | 75939 (3767) | 50728 (3264) |
| Multiplicity | 10.6 (8.8) | 73.3 (52.5) |
| R merge | 0.077 (1.114) | 0.222 (24.722) |
| R meas | 0.081 (1.183) | 0.226 (26.202) |
| R p.i.m. | 0.025 (0.391) | 0.026 (3.495) |
| Completeness (%) | 100.0 (100.0) | 97.8 (86.8) |
| 〈I/σ(I)〉 | 14.7 (1.7) | 13.3 (0.1) |
| CC1/2 | 0.999 (0.669) | 1.000 (0.258) |
| Wilson plot B factor (Å2) | 14.13 | 16.09 |
| Phasing | ||
| SHELXD | ||
| CCall (%) | 40.38 | |
| CCweak (%) | 21.39 | |
| No. of sites with occupancy > 25% | 8 | |
| SHELXE | ||
| CC, original hand (%) | 44.73 | |
| CC, inverse hand (%) | 8.83 | |
| Refinement | ||
| Resolution (Å) | 54.40–1.45 (1.48–1.45) | 79.97–1.50 (1.54–1.50) |
| No. of reflections | ||
| Total | 75880 (5255) | 50699 (3064) |
| Working set | 72061 (4986) | 48191 (2932) |
| Free set | 3722 (269) | 2500 (132) |
| R work | 0.152 (0.335) | 0.157 (0.352) |
| R free | 0.187 (0.367) | 0.205 (0.368) |
| No. of non-H atoms | ||
| Protein | 2899 | 2456 |
| Waters | 402 | 302 |
| Zn2+ ions | 9 | 2 |
| Cl− ions | — | 2 |
| Ca2+ ions | — | 4 |
| Peptide | — | 18 |
| Acetate | 16 | 8 |
| Tris | 8 | — |
| 2-Propanol | 8 | — |
| DMSO | — | 4 |
| Sulfate | — | 5 |
| R.m.s. deviations from ideal | ||
| Bond lengths (Å) | 0.009 | 0.010 |
| Bond angles (°) | 1.376 | 1.332 |
| Ramachandran plot (%) | ||
| Preferred regions | 94.65 | 96.25 |
| Allowed regions | 5.35 | 3.75 |
| Outliers | 0.0 | 0.0 |