6WML
Human TLR8 bound to the potent agonist, GS-9688 (Selgantolimod)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-11-10 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9762 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 86.816, 141.575, 171.263 |
Unit cell angles | 90.00, 90.41, 90.00 |
Refinement procedure
Resolution | 47.860 - 2.500 |
R-factor | 0.2115 |
Rwork | 0.211 |
R-free | 0.25500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3w3k |
RMSD bond length | 0.002 |
RMSD bond angle | 0.542 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.860 | 2.650 |
High resolution limit [Å] | 2.000 | 2.500 |
Rmeas | 0.060 | 0.498 |
Number of reflections | 270193 | 22744 |
<I/σ(I)> | 17.44 | |
Completeness [%] | 98.1 | 98.9 |
Redundancy | 3.2 | |
CC(1/2) | 0.990 | 0.840 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 4% (w/v) PEG 3350 0.2 M potassium formate 0.1 M sodium citrate, pH 5.0 |