7PX4
Crystal structure of the adenosine A2A receptor (A2A-PSB1-bRIL) in complex with preladenant conjugate PSB-2113
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 80 |
Detector technology | PIXEL |
Collection date | 2020-09-04 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.0332 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 39.600, 180.262, 139.483 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.880 - 2.250 |
R-factor | 0.1981 |
Rwork | 0.196 |
R-free | 0.23990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4eiy |
RMSD bond length | 0.003 |
RMSD bond angle | 0.501 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.060 | 2.330 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 1.345 | |
Number of reflections | 24297 | 2375 |
<I/σ(I)> | 7.69 | |
Completeness [%] | 99.7 | |
Redundancy | 6.5 | |
CC(1/2) | 0.995 | 0.574 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 293 | 24% (v/v) PEG-400 (polyethylene glycol 400, average molecular weight 400), 10-30 mM sodium thiocyanate, 100 mM sodium citrate pH 5.2, and 2% (v/v) 2,5-hexanediol |