Table 1.
Crystallographic data and model statistics
| Protein | Wild-type DJ-1 | E15Q DJ-1 | D24N DJ-1 | E. coli YajL |
|---|---|---|---|---|
| PDB code | 5SY6 | 5SY9 | 5SYA | 5SY4 |
| Diffraction source | APS BioCars 14BM-C | SSRL beamline 9-2 | SSRL beamline 9-2 | SSRL beamline 12-2 |
| Wavelength (Å) | 0.90 | 0.88 | 0.88 | 0.73 |
| Temperature (K) | 100 | 100 | 100 | 100 |
| Detector | ADSC Q315 CCD | Pilatus 6M PAD | Pilatus 6M PAD | Pilatus 6M PAD |
| Space group | P3121 | C2221 | P3121 | P212121 |
| a, b, c (Å) | 75.23, 75.23, 75.23 | 86.28, 121.96, 43.51 | 74.97, 74.97, 75.34 | 43.88, 78.31, 99.43 |
| Mosaicity (°) | 0.20 | 0.14 | 0.10 | 0.08 |
| Resolution range (Å) | 49-1.15 | 37-1.10 | 38-1.10 | 38-0.98 |
| No. of unique reflections | 87636 (4315) | 91327 (3854) | 98874 (4755) | 191363 (9275) |
| Completeness (%) | 100.0 (99.7) | 98.1 (85.4) | 99.8 (97.1) | 97.6 (96.0) |
| Multiplicity | 11.1 (8.4) | 5.1 (3.8) | 5.5 (5.4) | 10.2 (9.5) |
| 〈I/σ(I)〉 | 16.3 (1.7) | 14.9 (1.4) | 20.4 (1.8) | 15.9 (1.1) |
| CC1/2a | 1.000 (0.614) | 0.999 (0.569) | 1.000 (0.738) | 1.000 (0.479) |
| Rmeas | 0.088 (1.667) | 0.070 (1.066) | 0.042 (0.919) | 0.085 (2.393) |
|
| ||||
| Refinement program | Refmac5 | Refmac5 | Refmac5 | Refmac5 |
|
| ||||
| Resolution range (Å) | 49-1.15 | 37-1.10 | 38-1.10 | 38-0.98 |
| Completeness (%) | 100.0 | 97.9 | 99.7 | 97.3 |
| No. of reflections, working set | 83306 | 88556 | 93885 | 187313 |
| No. of reflections, test set | 4296 | 2751 | 4940 | 3842 |
| Rwork | 0.1097 | 0.1178 | 0.1132 | 0.1140 |
| Rfree b | 0.1295 | 0.1374 | 0.1277 | 0.1266 |
| Rall c | 0.1107 | 0.1184 | 0.1139 | 0.1143 |
| No. of non-H atoms d | ||||
| Protein | 1517 | 1611 | 1588 | 3539 |
| Water | 258 | 308 | 230 | 429 |
| Heteroatoms | 8 (DTT) | 40 (EDO, CSD) | 20 (EDO, CSD) | 2 (MG) |
| R.m.s. deviations | ||||
| Bonds (Å) | 0.013 | 0.014 | 0.015 | 0.018 |
| Angles (°) | 1.675 | 1.821 | 1.699 | 1.937 |
| Average B factors (Å2) | ||||
| Protein | 16.8 | 11.1 | 15.5 | 11.4 |
| Water | 38.0 | 33.4 | 33.6 | 29.7 |
| Heteroatoms | 21.7 | 19.1 | 16.3 | 18.4 |
| ADP anisotropye | ||||
| Protein | 0.51 | 0.44 | 0.55 | 0.44 |
| Water | 0.36 | 0.32 | 0.40 | 0.33 |
| Heteroatoms | 0.58 | 0.54 | 0.59 | 0.62 |
a
CC1/2 was used to determine the resolution limit of the data
b
Rfree was calculated as Rwork using a test set of randomly chosen sequestered reflections
c
Rall includes both test and working reflections in the statistic
d
Includes partially occupied atoms
e
Anisotropy is the ratio of the smallest to largest eigenvalue of the anisotropic ADP tensor