Table 1.
Crystallographic and structure refinement statistics for the designed PX X-ray crystal structure at 1.73 Å resolution.
| Indicator | Statisticsa |
|---|---|
| Data collection | |
| Source | APS-LS-CAT 21-ID-G |
| Wavelength (Å) | 0.978 |
| Space Group | P212121 |
| Molecules per asymmetric unit | 1 |
|
| |
| Unit Cell Parameters | |
| a (Å) | 36.72 |
| b (Å) | 49.26 |
| c (Å) | 68.01 |
| Resolution (Å) | 38.9-1.73 |
| Number of Reflection | 12689 |
| Working Reflections | 12035 |
| Free set Reflections | 654 |
| Completeness (%) | 99.4 (98.2) |
| Multiplicity/Redundancy | 11.9 (11.7) |
| I/sigma(I) | 47.1 (3.8) |
| Rmerge | 0.088 |
|
| |
| Refinement | |
| Rcryst work (%) | 19.29 |
| Rcryst free (%) | 21.86 |
| RMSD bond lengths (Å) | 0.12 |
| RMSD bond angles (°) | 1.4 |
| B-factor mean (Å2) | 35.2 |
| Protein atoms | 895 |
| Compound atoms | 10 |
| Water molecules | 67 |
| Solvent Content (%) | 44.41 |
| Matthew Coefficent Å3 Da−1 | 2.23 |
|
| |
| Ramachandran plot | |
| Favored regions (%) | 97.1 |
| Allowed regions ( %) | 2.9 |
a
Parenthesis indicates data in the highest resolution bin