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 |
