5OLH
Structure of the A2A-StaR2-bRIL562-Vipadenant complex at 2.6A obtained from in meso soaking experiments.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-04-04 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 39.400, 179.334, 141.145 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.820 - 2.600 |
| R-factor | 0.203 |
| Rwork | 0.200 |
| R-free | 0.24900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mzj |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.739 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.12RC2_2821)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.820 | 2.720 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.248 | 1.232 |
| Number of reflections | 15853 | |
| <I/σ(I)> | 8.3 | 1.8 |
| Completeness [%] | 99.5 | 98.7 |
| Redundancy | 8.3 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 293.15 | Crystal growth: 0.l M tri-sodium citrate pH 5.3-5.4, 0.05 M sodium thiocyanate, 29-32% PEG400, 2% (v/v) 2,5-hexanediol and 0.5 mM theophylline Vipadenant was added to the mother liquor to a concentration of 0.005 mM for the soaking experiments. |
