Crystallographic data collection and refinement
| Data collection | DJ-1 (control) | SNOC-treated DJ-1 |
|---|---|---|
| Space group | P3121 | P3121 |
| Cell dimensions | ||
| a | 74.87 | 74.95 |
| b | 74.87 | 74.95 |
| c | 75.01 | 75.06 |
| Total observations | 154,516 | 178,063 |
| Unique reflections | 38,720 | 39,454 |
| Rmerge | 0.054 (0.17)* | 0.043 (0.24) |
| I/σI | 47.3 (15.1) | 32.8 (8.2) |
| Completeness (%) | 98.2 (96.4) | 99.9 (99.6) |
| Refinement | ||
| Reflections | 37,881 | 38,523 |
| Non-hydrogen atoms | 1,372 | 1,373 |
| Water molecules | 194 | 176 |
| RWORK (%) | 20.2 | 20.7 |
| RFREE (%)† | 21.2 | 20.9 |
| RMS deviation on | ||
| Bond length (Å) | 0.004 | 0.005 |
| Bond angle (°) | 1.346 | 1.338 |
↵*Values in parenthesis refer to outer resolution shell (1.55–1.50 Å).
↵†Six percent of data were excluded from refinement.
I/σI is the average ratio of the intensities of the diffraction data to their standard deviations.
Rmerge = Σ|Ih − Ih|/ΣIh, where Ih is the average intensity over symmetry equivalent reflections.
RWORK = Σ|Fobs − Fcalc|/ΣFobs, where the summation is over the data used for refinement.
RFREE is calculated as for RWORK but using the 6% of data that was excluded from refinement.