8GNE
Crystal structure of human adenosine A2A receptor in complex with an insurmountable inverse agonist, KW-6356.
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 | 2016-06-02 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 39.350, 180.510, 141.240 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.170 - 2.300 |
| R-factor | 0.1927 |
| Rwork | 0.190 |
| R-free | 0.23460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4eyi |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.759 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.080 | 47.080 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
| Rmerge | 0.170 | 0.063 | 1.140 |
| Rmeas | 0.184 | 0.069 | 1.284 |
| Rpim | 0.066 | 0.027 | 0.567 |
| Total number of observations | 161217 | 3345 | 9098 |
| Number of reflections | 22863 | 466 | 2120 |
| <I/σ(I)> | 6.9 | 16.1 | 1.1 |
| Completeness [%] | 99.5 | 99.3 | 97.4 |
| Redundancy | 7.1 | 7.2 | 4.3 |
| CC(1/2) | 0.990 | 0.986 | 0.402 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 5 | 293.15 | PEG 400, sodium thiocyanate, 2,5-hexanediol, sodium citrate |
