5UIG
Crystal structure of adenosine A2A receptor bound to a novel triazole-carboximidamide antagonist
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-03-09 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 131.222, 131.222, 89.714 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 131.220 - 3.500 |
R-factor | 0.27719 |
Rwork | 0.276 |
R-free | 0.29883 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4eiy |
RMSD bond length | 0.005 |
RMSD bond angle | 0.912 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 131.220 |
High resolution limit [Å] | 3.500 |
Number of reflections | 18101 |
<I/σ(I)> | 11 |
Completeness [%] | 95.5 |
Redundancy | 6.3 |
CC(1/2) | 0.984 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.045 M MES, 0.045 M MgCl2, 28% PEG400, 5% Jeffamine M-600 (pH 7.0) |