8C3O

Crystal structure of autotaxin gamma 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	2022-05-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	53.925, 288.478, 57.643
Unit cell angles	90.00, 90.12, 90.00

Refinement procedure

Resolution	57.640 - 2.470
R-factor	0.2166
Rwork	0.214
R-free	0.27110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zg6
RMSD bond length	0.002
RMSD bond angle	0.521
Data reduction software	XDS (Jan 10, 2022 (BUILT 20220110))
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.1.2)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	144.239	2.758
High resolution limit [Å]	2.468	2.468
Number of reflections	45039	2191
<I/σ(I)>	3.6
Completeness [%]	98.9
Redundancy	3.3
CC(1/2)	0.964	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	18-22% PEG3350, 0,1-0,4M Ammonium Iodide, 0,1-0.4M Sodium Thiocyanate