8GNG
Crystal structure of human adenosine A2A receptor in complex with istradefylline.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL32XU |
| Synchrotron site | SPring-8 |
| Beamline | BL32XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-04-18 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 |
| Unit cell lengths | 74.590, 134.840, 42.150 |
| Unit cell angles | 97.72, 91.44, 89.38 |
Refinement procedure
| Resolution | 49.570 - 3.200 |
| R-factor | 0.2211 |
| Rwork | 0.218 |
| R-free | 0.27690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vga |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.564 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.570 | 49.570 | 3.420 |
| High resolution limit [Å] | 3.200 | 9.050 | 3.200 |
| Rmerge | 0.662 | 0.179 | 2.292 |
| Rmeas | 0.701 | 0.188 | 2.429 |
| Rpim | 0.225 | 0.056 | 0.786 |
| Total number of observations | 247473 | 12057 | 44239 |
| Number of reflections | 26841 | 1181 | 4853 |
| <I/σ(I)> | 3.9 | 10 | 1.4 |
| Completeness [%] | 99.9 | 99.3 | 100 |
| Redundancy | 9.2 | 10.2 | 9.1 |
| CC(1/2) | 0.924 | 0.988 | 0.444 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 7 | 293.15 | PEGMME 500, potassium citrate tribasic, HEPES |
