6AQF
Crystal structure of A2AAR-BRIL in complex with the antagonist ZM241385 produced from Pichia pastoris
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 | 2015-12-19 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.033 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 39.837, 180.973, 140.574 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.160 - 2.510 |
R-factor | 0.222 |
Rwork | 0.220 |
R-free | 0.25600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4eiy |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.160 | |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.648 | |
Number of reflections | 16063 | |
<I/σ(I)> | 6.3 | 1.2 |
Completeness [%] | 90.1 | 78.7 |
Redundancy | 3.7 | 2.3 |
CC(1/2) | 0.581 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 293 | 26-28 % (v/v) PEG400 40-60 mM sodium thiocyanate 2% (v/v) 2,5-hexanediol 100mM sodium citrate pH 5.0 |