5IUB
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12x at 2.1A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-10-03 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9795 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 39.276, 179.551, 139.561 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.621 - 2.100 |
R-factor | 0.1893 |
Rwork | 0.188 |
R-free | 0.21840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5iu4 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.421 |
Data reduction software | XDS (VERSION January 10, 2014) |
Data scaling software | Aimless (0.3.11) |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.620 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.147 | 0.959 |
Number of reflections | 27609 | |
<I/σ(I)> | 9 | 1.5 |
Completeness [%] | 94.4 | 77.7 |
Redundancy | 5 | 1.8 |
CC(1/2) | 0.995 |
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 |