7RC9
Crystal structure of human TLR8 ectodomain bound to small molecule antagonist 21
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-10-08 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 160.889, 83.876, 153.524 |
Unit cell angles | 90.00, 119.72, 90.00 |
Refinement procedure
Resolution | 40.410 - 2.760 |
R-factor | 0.235 |
Rwork | 0.234 |
R-free | 0.26180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3w3g |
RMSD bond length | 0.008 |
RMSD bond angle | 0.980 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.15) |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 80.400 | 80.400 | 2.910 |
High resolution limit [Å] | 2.760 | 8.740 | 2.760 |
Rmerge | 0.065 | 0.028 | 0.540 |
Rmeas | 0.077 | 0.033 | 0.637 |
Rpim | 0.041 | 0.018 | 0.335 |
Total number of observations | 155231 | 4917 | 23582 |
Number of reflections | 45471 | 1445 | 6661 |
<I/σ(I)> | 12.8 | 38.2 | 2.3 |
Completeness [%] | 99.5 | 95.5 | 100 |
Redundancy | 3.4 | 3.4 | 3.5 |
CC(1/2) | 0.999 | 0.999 | 0.850 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M magnesium formate, 20% (w/v) PEG 3350, 10 mM spermine tetrahydrochloride |