6LVZ

Crystal structure of TLR7/Cpd-3 (SM-394830) complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	98.548, 139.079, 149.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.870 - 2.830
R-factor	0.19
Rwork	0.187
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gmh
RMSD bond length	0.010
RMSD bond angle	1.483
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.010	2.920
High resolution limit [Å]	2.830	2.830
Number of reflections	49651	4499
<I/σ(I)>	16.2
Completeness [%]	100.0
Redundancy	6.7
CC(1/2)	0.998	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 3350 or PEG 8000, ammonium sulfate, sodium citrate pH 5.0, Tris-HCl pH 7.5, NaCl