Table 5.
X-ray data collection and refinement statistics.
| Data Collection and Processing | hGSTA1-K141H/S142H (High Resolution) |
hGSTA1-K141H/S142H (Low Resolution) |
|---|---|---|
| Beamline | P13 (EMBL, Hamburg, Germany) | P14 (EMBL, Hamburg, Germany) |
| Wavelength (Å) | 0.9762 | 0.9762 |
| Resolution (Å) | 53.98–1.56 (1.60–1.56) | 49.60–1.87 (1.92–1.87) |
| Space group | P21 | P212121 |
| Unit cell (Å) | ||
| a, b, c (Å) | 54.4, 93.8, 94.1 | 63.8, 83.2, 96.4 |
| β (°) | 97.9 | 90.0 |
| No. of unique reflections | 128,429 (7351) | 37,747 (917) |
| Completeness (%) | 96.6 (74.9) | 94.9 (34.9) |
| Multiplicity | 3.3 (2.6) | 4.6 (1.5) |
| Mosaicity (°) | 0.0 | 0.12 |
| R meas | 0.054 (0.878) | 0.048 (1.245) |
| CC1/2 | 0.99 (0.51) | 1.0 (0.51) |
| Mean (I/σ(I)) | 13.6 (1.3) | 18.6 (0.8) |
| Wilson B factor (Å2) | 20.7 | 37.6 |
| Refinement | ||
| No. of reflections used | 128,397 | 37,677 |
| Rcryst/Rfree | 0.163/0.183 | 0.203/0.236 |
| RMSD in bonds (Å) | 0.009 | 0.009 |
| RMSD in angles (º) | 1.20 | 1.01 |
| No. of non-H atoms (protein/solvent) | 6812/957 | 3361/293 |
| Average B-factor (all/protein/solvent) (Å2) | 26.6/25.2/36.2 | 48.0/48.0/48.4 |
| Ramachandran favored/outliers (%) | 96.9/0.1 | 95.4/0.5 |
| Clashscore | 3.9 | 5.4 |
| PDB id | 8BHK | 8BHE |