Table 1. Data Collection and Structural Refinement Statistics.
| unliganded yPDE1 | yPDE1–GMP | selenomethionyl yPDE1 | |
|---|---|---|---|
| Data Collection | |||
| space group | C2221 | C2221 | P21 |
| unit cell | |||
| a (Å) | 73.5 | 73.7 | 68.2 |
| b (Å) | 85.2 | 85.2 | 56.9 |
| c (Å) | 130.6 | 130.8 | 102.3 |
| β (deg) | 106.7 | ||
| wavelength (Å) | 1.075 | 1.075 | 0.97920 |
| resolution (Å) | 50–1.31 (1.33–1.31) | 50–1.31 (1.33–1.31) | 50–2.3 (2.38–2.3) |
| total no. of measurements | 1272718 | 1398700 | 241585 |
| no. of unique reflections | 96740 | 98268 | 31820 |
| completeness (%) | 98.4 (79.8) | 99.3 (88.0) | 95.1 (96.1) |
| average I/σ | 12.6 (4.9) | 10.1 (2.3) | 10.3 (3.5) |
| Rmerge | 0.084 (0.55) | 0.064 (0.81) | 0.095 (0.501) |
| Structural Refinement | |||
| R-factor/Rfree | 0.172/0.184 | 0.169/0.180 | |
| no. of reflections | 91848/4844 (5%) | 93309/4910 (5%) | |
| resolution (Å) | 15–1.31 | 15–1.31 | |
| rmsd | |||
| bond lengths (Å) | 0.008 | 0.008 | |
| bond angles (deg) | 1.2 | 1.3 | |
| average B factor (Å2) (no. of atoms) | |||
| protein | 18.4 (2914) | 18.7 (2914) | |
| MPD | 15.2 (8) | 19.7 (8) | |
| Zn | 13.6 (2) | 13.2 (2) | |
| SO4 | 17.8 (5) | ||
| GMP | 35.9 (23) | ||
| water | 25.3 (245) | 24.7 (215) | |