Table 1. Data collection and refinement statistics.
| PL-42 | PL-49 | PL-55 | PL-74 | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P21 | P43212 | P21 | C2221 |
| Resolution (Å) | 56.30 - 2.0 (2.11 - 2.00) | 88.28 - 2.65 (2.74 - 2.65) | 50 - 1.58 (1.64 - 1.58) | 50 - 2.0 (2.07 - 2.0) |
| R-merge* | 0.047 (0.249) | 0.060 (0.348) | 0.051 (0.476) | 0.073 (0.346) |
| reflections | 39,962 (5,663) | 127,805 (18,563) | 104,942 | 216,609 |
| unique reflections | 13,200 (1,912) | 32,192 (4,684) | 28,953 | 33,797 |
| redundancy | 3.0 (3.0) | 4.0 (4.0) | 3.6 (3.4) | 6.4 (6.1) |
| completeness (%) | 98.1 (97.8) | 98.6 (82.8) | 99.5 (98.3) | 99.8 (99.0) |
| refinement | ||||
| R-factor** | 0.199 | 0.260 | 0.230 (0.269) | 0.202 (0.221) |
| free-R | 0.247 | 0.259 | 0.259 (0.289) | 0.236 (0.249) |
| RMSD | ||||
| bonds (Å) | 0.006 | 0.014 | 0.0048 | 0.0057 |
| angles (°) | 1.24 | 2.03 | 1.19 | 1.32 |
| B-factors (Å2) | ||||
| protein | 37.5 | 65.9 | 22.6 | 26.6 |
| water | 41.6 | 48.4 | 27.3 | 32.0 |
| ligand | 35.8 | 53.6 | 20.4 | 30.0 |
Values in parentheses correspond to the highest-resolution bin
*
R-sym = ∑ | I - <I> |/ ∑ I
**
R-factor = ∑| |Fobs(hkl)| |Fcalc(hkl)| |/∑ |Fobs(hkl)|