8C7R

Crystal structure of rat autotaxin and compound MEY-003

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	2021-06-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 1
Unit cell lengths	53.529, 61.843, 63.850
Unit cell angles	104.01, 98.43, 93.27

Refinement procedure

Resolution	43.640 - 2.530
R-factor	0.2088
Rwork	0.205
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.907
Data reduction software	XDS (VERSION Feb 5, 2021 BUILT=20210323)
Data scaling software	Aimless (Version 0.7.7)
Phasing software	PHASER (version 2.1.2)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.640	2.573
High resolution limit [Å]	2.530	2.530
Number of reflections	25651	1302
<I/σ(I)>	6.7
Completeness [%]	98.2
Redundancy	3.4
CC(1/2)	0.993	0.852

Crystallization Conditions

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