5OM1
Structure of the A2A-StaR2-bRIL562-Compound 4e complex at 2.1A obtained from in meso soaking experiments (1 hour soak).
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-11-30 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.96857 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 39.537, 179.854, 140.323 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.830 - 2.100 |
R-factor | 0.1892 |
Rwork | 0.188 |
R-free | 0.20970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5mzj |
RMSD bond length | 0.002 |
RMSD bond angle | 0.923 |
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] | 33.830 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.146 | 1.355 |
Rpim | 0.061 | 0.564 |
Number of reflections | 29886 | 2394 |
<I/σ(I)> | 10 | 1.5 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.6 | 6.7 |
CC(1/2) | 0.997 | 0.524 |
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 Compound 4e was added to the mother liquor to a concentration of 0.005 mM for the soaking experiments. |