6W35

A new Autotaxin Inhibitor for the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using DNA-Encoded Chemistry

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.99983
Spacegroup name	P 1 21 1
Unit cell lengths	75.723, 77.377, 94.433
Unit cell angles	90.00, 112.11, 90.00

Refinement procedure

Resolution	87.490 - 1.980
R-factor	0.1801
Rwork	0.179
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mhp
RMSD bond length	0.012
RMSD bond angle	1.595
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.490	2.230
High resolution limit [Å]	1.980	1.980
Rmerge	0.055	0.451
Rmeas	0.070	0.024
Total number of observations	165354
Number of reflections	67503	20400
<I/σ(I)>	12.86	2.43
Completeness [%]	95.6	97
Redundancy	2.4	2.4
CC(1/2)	0.998	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	17.50% (w/v) PEG 3350, 0.50 M NaSCN, 0.15 M NH4I