Table 2.
Pin1–2 complex X-ray data collection and refinement statistics.
| Crystal Data | Pin1–2 (A3) |
|---|---|
| Space Group | P3121 |
| Unit Cell | |
| a (Å) | 68.6 |
| b (Å) | 68.8 |
| c (Å) | 79.8 |
| α=β (°) | 90.0 |
| γ (°) | 120 |
|
| |
| Data collection | |
|
| |
| X-ray source | APSa |
| Resolution (Å) | 1.76 (48-1.76)b |
| Rsym (%) | 4.8 (47.2) |
| Completeness (%) | 93.9 (82.6) %b |
|
| |
| Refinement statistics | |
|
| |
| R-work (%) | 22.1 |
| R-free (%) | 25.7 |
| RMS Bond lengths (Å) | 0.018 |
| RMS Bond angles (°) | 1.751 |
| No. of ligand or cofactor molecules | 1 RZDc |
| 1 PE4c | |
| No. of water molecules | 92 |
| Average B overall (Å2) | 31.2 |
a
Advanced Photon Source, SER-CAT beamline, Argonne National Laboratories.
b
The values in parentheses are for the highest resolution shell.
c
RZD is compound 2. PE4 is PEG-400.