8DU3
Crystal structure of A2AAR-StaR2-bRIL in complex with compound 21a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 123 |
Detector technology | PIXEL |
Collection date | 2019-11-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.033 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 39.600, 179.800, 141.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.830 - 2.500 |
R-factor | 0.1911 |
Rwork | 0.189 |
R-free | 0.23150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4eiy |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.440 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.156 | 1.020 |
Number of reflections | 19347 | 856 |
<I/σ(I)> | 7.5 | 0.6 |
Completeness [%] | 98.0 | 86.3 |
Redundancy | 5.8 | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 4.5 | 293 | Sodium Citrate pH 4.5, sodium thiocyanate, PEG 400, 2,4-hexanediol |