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