6AQF
Crystal structure of A2AAR-BRIL in complex with the antagonist ZM241385 produced from Pichia pastoris
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-12-19 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.033 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 39.837, 180.973, 140.574 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.160 - 2.510 |
| R-factor | 0.222 |
| Rwork | 0.220 |
| R-free | 0.25600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4eiy |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.160 | |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.648 | |
| Number of reflections | 16063 | |
| <I/σ(I)> | 6.3 | 1.2 |
| Completeness [%] | 90.1 | 78.7 |
| Redundancy | 3.7 | 2.3 |
| CC(1/2) | 0.581 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 293 | 26-28 % (v/v) PEG400 40-60 mM sodium thiocyanate 2% (v/v) 2,5-hexanediol 100mM sodium citrate pH 5.0 |
