Table 1.
Data collection and refinement statistics of the PsCITase crystal structures
| Native PsCITase | PsCITase–CI-7 complex | |
|---|---|---|
| PDB code | 5X7G | 5X7H |
| Data collection | ||
| Space group | P3121 | P3121 |
| Cell parameters (Å) | a =113.7, b =113.7, c =121.6 | a =112.8, b =112.8, c =122.3 |
| X-ray source | PF-AR BL-NW12 | PF-AR BL-NW12 |
| Wavelength (Å) | 1.00000 | 1.00000 |
| Resolution (Å) | 100–2.2 (2.28–2.20)* | 100–2.6 (2.69–2.60)* |
| Number of reflections | 1026298 | 581057 |
| Unique reflections | 46942 (4611) | 28297 (2787) |
| Completeness (%) | 100.0 (100.0) | 99.9 (100.0) |
| Multiplicity | 22.1 (22.1) | 20.5 (19.4) |
| R-merge | 0.096 (0.848) | 0.179 (0.922) |
| Average I/σ | 32.1 (4.9) | 10.9 (3.3) |
| Refinement | ||
| Resolution (Å) | 98.5–2.2 (2.26–2.20) | 97.7–2.6 (2.66-2.60) |
| R-factor | 0.174 (0.254) | 0.155 (0.255) |
| R-free | 0.222 (0.334) | 0.215 (0.306) |
| Number of water molecules | 289 | 266 |
| Average B-value (Å2) | 45.4 | 44.4 |
| r.m.s.d. from ideals | ||
| Lengths (Å) | 0.011 | 0.013 |
| Angles (°) | 1.43 | 1.64 |
| Ramachandran plot (%) (favoured/allowed/disallowed) | 96.1/3.7/0.1 | 95.4/4.4/0.1 |
*Values in parentheses refer to the highest resolution shell; r.m.s.d., root mean square deviation.