6ZJZ

Discovery of M5049: a novel selective TLR7/8 inhibitor for treatment of autoimmunity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.99977
Spacegroup name	C 1 2 1
Unit cell lengths	146.362, 98.245, 141.095
Unit cell angles	90.00, 105.64, 90.00

Refinement procedure

Resolution	135.870 - 2.489
R-factor	0.2057
Rwork	0.204
R-free	0.24350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wn4
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7 (19-MAR-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	135.870	2.681
High resolution limit [Å]	2.489	2.489
Rmeas	0.043
Rpim	0.022	0.553
Number of reflections	53528	2677
<I/σ(I)>	18.1
Completeness [%]	93.0
Redundancy	3.4
CC(1/2)	1.000	0.556

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	294	12.5% PEG 3350, 0.2 M K formate, 0.1 M Na citrate, pH 5.0