Table 2.
Summary of 2-HID data collection and refinement statistics.
| Data statistics | Native | complex with p - nitrophenyl |
|---|---|---|
| Space group | P3121 | P3121 |
| Unit Cell | a = 102.3 Å | a = 102.8 Å |
| b = 102.3 Å | b = 102.8 Å | |
| c = 70.2 Å | c = 70.3 Å | |
| Resolution(Å) | 2.4 | 2.3 |
| Unique reflections | 16673 (1693) | 19522 (1912) |
| Completeness(%) | 98 (100) | 99.8 (100) |
| Rsym (%)* | 8.3 (59.3) | 5.4 (54.8) |
| I/σ(I) | 14.8 (2.4) | 42.2 (5.0) |
| Refinement Statistics | ||
| R factor (%) | 18.6 | 17.7 |
| Rfree (%) | 24.4 | 20.0 |
| Number of protein atoms | 2455 | 2442 |
| Number of water molecules | 78 | 83 |
| Average B-factors (Å2) | 59.0 | 58.0 |
| R.m.s.d. from ideal values | ||
| Bond length (Å) | 0.009 | 0.008 |
| Bond angle (°) | 1.274 | 1.127 |
| Ramachandran plot | ||
| Favored (%) | 96 | 96 |
| Allowed (%) | 4 | 4 |
| Outliers (%) | 0 | 0 |
*Rsym = Σhkl | I- < I > | /ΣI, where I is the observed intensity and <I > is the average intensity from observations of symmetry-related reflections. A subset of the data (10%) was excluded from the refinement and used to calculate the free R value (Rfree). R factor = Σ||Fo | -|Fc | |/Σ|Fo | . Numbers in parentheses are for the highest resolution shell.