3W3N

Crystal structure of human TLR8 in complex with Resiquimod (R848) crystal form 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	95
Detector technology	CCD
Collection date	2012-11-03
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	86.218, 100.784, 265.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.389 - 2.100
R-factor	0.2014
Rwork	0.200
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.924
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.100
Number of reflections	129807
<I/σ(I)>	11.7
Completeness [%]	95.7
Redundancy	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.1	293	12% (w/v) PEG3350, 0.2 M potassium formate, 0.1 M sodium citrate, and 20% glycerol, pH 5.1, VAPOR DIFFUSION, SITTING DROP, temperature 293K