5MZJ
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with theophylline at 2.0A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-03-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.96857 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 39.246, 179.867, 139.398 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.596 - 2.000 |
R-factor | 0.1834 |
Rwork | 0.182 |
R-free | 0.20450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5iu4 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.617 |
Data reduction software | XDS (v1.0) |
Data scaling software | Aimless (v0.5.17) |
Phasing software | PHASER |
Refinement software | PHENIX (v1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.600 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.135 | 1.107 |
Number of reflections | 64345 | |
<I/σ(I)> | 9.4 | 1.7 |
Completeness [%] | 99.9 | |
Redundancy | 5.5 | 5.6 |
CC(1/2) | 0.559 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 5.5 | 293 | 0.1M MES PH 5.5, 0.2M K/NA TARTRATE, 27.5-40% PEG400, 0.5-1% (V/V) (+/-)-2-METHYL-2,4-PENTANEDIOL |