8C4W

Crystal structure of rat autotaxin and compound MEY-002

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976254
Spacegroup name	P 1
Unit cell lengths	53.228, 62.863, 70.151
Unit cell angles	98.99, 106.57, 99.51

Refinement procedure

Resolution	47.647 - 1.950
R-factor	0.1969
Rwork	0.196
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.994
Data reduction software	XDS (Feb 5, 2021 (BUILT 20210323))
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (Phaser-2.1.2)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.647	1.979
High resolution limit [Å]	1.945	1.945
Number of reflections	59934	3012
<I/σ(I)>	9.3
Completeness [%]	97.2
Redundancy	3.3
CC(1/2)	0.996	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	18-22% (m/v) PEG3350, 0.1-0.3 M NH4I and 0.3 M NaSCN