8CU6
Crystal structure of A2AAR-StaR2-S277-bRIL in complex with a novel A2a antagonist, LJ-4517
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 | 2019-03-30 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.033 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 39.229, 179.055, 140.010 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.960 - 2.800 |
| R-factor | 0.1987 |
| Rwork | 0.196 |
| R-free | 0.24720 |
| 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 (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.640 | 2.850 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.211 | 0.549 |
| Number of reflections | 10844 | 402 |
| <I/σ(I)> | 5.7 | 1 |
| Completeness [%] | 85.5 | |
| Redundancy | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 293 | 0.1 M HEPES, pH 5.3, 0.05 M sodium thiocyanate, 30% PEG400, 2% 2,2,2-trifluoroethanol |
