8RLN
Crystal structure of human adenosine A2A receptor (construct A2A-PSB2-bRIL) complexed with the partial antagonist LUF5834 at the orthosteric pocket
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-04-05 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97621 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 39.556, 179.693, 140.454 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 70.230 - 2.430 |
R-factor | 0.2069 |
Rwork | 0.203 |
R-free | 0.28130 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.013 |
RMSD bond angle | 1.422 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 89.850 | 2.590 |
High resolution limit [Å] | 2.430 | 2.430 |
Rmeas | 0.264 | 2.201 |
Rpim | 0.076 | 0.609 |
Number of reflections | 16837 | 843 |
<I/σ(I)> | 7.9 | 1.3 |
Completeness [%] | 86.4 | 25 |
Redundancy | 12.1 | 12.9 |
CC(1/2) | 0.997 | 0.493 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 5.2 | 293 | 23% (w/v) PEG400, 90 mM sodium thiocyanate, 100 mM sodium citrate pH 5.2, and 2% (w/v) 2,5 hexandiol |