8DU3
Crystal structure of A2AAR-StaR2-bRIL in complex with compound 21a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 123 |
| Detector technology | PIXEL |
| Collection date | 2019-11-20 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.033 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 39.600, 179.800, 141.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.830 - 2.500 |
| R-factor | 0.1911 |
| Rwork | 0.189 |
| R-free | 0.23150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4eiy |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.440 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.156 | 1.020 |
| Number of reflections | 19347 | 856 |
| <I/σ(I)> | 7.5 | 0.6 |
| Completeness [%] | 98.0 | 86.3 |
| Redundancy | 5.8 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 4.5 | 293 | Sodium Citrate pH 4.5, sodium thiocyanate, PEG 400, 2,4-hexanediol |
