Table 3.
Statistics for X-ray crystallography.
| Ligand free (WT) | PvGal complex (E163A) | |
|---|---|---|
| Data collection | ||
| PDB entry | 5YHS | 5YIF |
| Beam line | Spring-8 BL26B1 | PF BL17A |
| Wavelength (Å) | 1.0000 | 0.9800 |
| Space group | P3221 | P3221 |
| Unit cell (Å) |
a = b = 113.4 c = 148.7 |
a = b = 114.8 c = 150.4 |
| Resolution (Å)a | 50.00–2.50 (2.54–2.50) | 50.00–2.45 (2.49–2.45) |
| Total reflections | 357,660 | 226,381 |
| Unique reflections | 39,354 | 42,682 |
| Completeness (%)a | 100 (100) | 99.9 (99.9) |
| Redundancya | 9.1 (9.1) | 5.3 (5.1) |
| Mean I/σ (I)a | 19.5 (1.7) | 12.1 (1.6) |
| Rmerge (%)a | 7.3 (98.9) | 8.1(85.5) |
| CC1/2a | (0.777) | (0.621) |
| Refinement | ||
| Resolution (Å) | 98.70-2.50 | 99.40-2.45 |
| No. of reflections | 37,262 | 40,594 |
| R/Rfree (%) | 21.9/27.6 | 20.6/27.0 |
| No. of atoms | 7,462 | 7,785 |
| RMSD from ideal values | ||
| Bond lengths (Å) | 0.0126 | 0.0141 |
| Bond angles (°) | 1.643 | 1.737 |
| Ramachandran plot (%) | ||
| Favored | 93.3 | 95.9 |
| Allowed | 6.1 | 3.4 |
| Outlier | 0.6 | 0.7 |
aValues in parentheses correspond to the highest resolution shell.