5OLG
Structure of the A2A-StaR2-bRIL562-ZM241385 complex at 1.86A 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 | 2017-05-17 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 39.450, 179.393, 139.600 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.310 - 1.870 |
R-factor | 0.191 |
Rwork | 0.189 |
R-free | 0.22400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5mzj |
RMSD bond length | 0.012 |
RMSD bond angle | 1.447 |
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] | 46.530 | 1.890 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.157 | 2.197 |
Number of reflections | 42870 | |
<I/σ(I)> | 7.7 | |
Completeness [%] | 98.6 | 100 |
Redundancy | 6.2 | 6.4 |
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, 0.5 mM theophylline. ZM241385 was subsequently added to motherliquor for the soaking experiment at a final concentration of 0.005 mM. |