Table 6.
Data collection and refinement statistics
| LYP•8b | |
|---|---|
| Crystal parameters | |
| space group | P212121 |
| Cell Dimensions | |
| a (Å) | 46.19 |
| b (Å) | 93.64 |
| c (Å) | 153.50 |
| Data Collection | |
| resolution range (Å) | 50.0 – 2.30 |
| no. of unique reflections | 28140 |
| completeness (%) | 93.3 |
| redundancy | 6.3 |
| Rmergea | 0.065 |
| Refinement | |
| resolution range (Å) | 50.0 – 2.30 |
| no. of reflections used (F≥1.5δ (F)) | 26388 |
| completeness (%) | 86.7 |
| no. of protein atoms | 4998 |
| no. of inhibitors | 2 |
| no. of waters | 48 |
| Rworkb/Rfreec | 18.87/23.81 |
| rms Deviations from Ideal Geometry | |
| bond length (Å) | 0.010 |
| bond angle (°) | 1.42 |
a
Rmerge = ΣhΣi|I(h)i – 〈I(h)〉 |/Σ hΣiI(h)i.
b
Rwork=Σ h|F(h)calcd – F(h)obsd|/ΣhF(h)obsd, where F(h)calcd and F(h)obsd were the refined calculated and observed structure factors, respectively.
c
Rfree was calculated for a randomly selected 4.2% of the reflections that was omitted from refinement.