8XS8
Crystal structure of the DNA-bound AHR-ARNT heterodimer in complex with Benzo[a]pyrene
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-11-10 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 68.322, 99.157, 80.379 |
| Unit cell angles | 90.00, 90.12, 90.00 |
Refinement procedure
| Resolution | 68.322 - 3.110 |
| R-factor | 0.1828 |
| Rwork | 0.180 |
| R-free | 0.22970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.504 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.14) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 68.322 | 68.322 | 3.280 |
| High resolution limit [Å] | 3.110 | 9.830 | 3.110 |
| Rmerge | 0.157 | 0.044 | 0.692 |
| Rmeas | 0.214 | 0.059 | 1.000 |
| Number of reflections | 17333 | 525 | 2580 |
| <I/σ(I)> | 4.3 | 8.6 | 1.6 |
| Completeness [%] | 90.3 | 84.8 | 92.9 |
| Redundancy | 2.9 | 3 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | potassium citrate tribasic monohydrate, PEG3350 |
