3RFM
Thermostabilised adenosine A2A receptor in complex with caffeine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 200 |
| Detector technology | PIXEL |
| Collection date | 2010-05-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9777 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 112.327, 113.328, 129.300 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.971 - 3.598 |
| R-factor | 0.2975 |
| Rwork | 0.297 |
| R-free | 0.31060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pwh |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.389 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.4_84)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.790 |
| High resolution limit [Å] | 3.590 | 3.600 |
| Rmerge | 0.139 | |
| Number of reflections | 8939 | |
| <I/σ(I)> | 6.8 | |
| Completeness [%] | 91.9 | 93.5 |
| Redundancy | 6.7 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.2 | 277 | 32-42% PEG1000, 0.25M MGCL2, 0.3% NG, 0.1%(W/V) 1-BUTANOL, 0.05% CYMAL-6, 0.1M TRIS-HCL,, pH 8.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
