7P4J

Crystal structure of Autotaxin and tetrahydrocannabinol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97624
Spacegroup name	P 1
Unit cell lengths	53.705, 60.979, 63.603
Unit cell angles	103.15, 97.39, 94.23

Refinement procedure

Resolution	61.240 - 1.790
R-factor	0.1851
Rwork	0.183
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xr9
RMSD bond length	0.008
RMSD bond angle	0.997
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.240	1.975
High resolution limit [Å]	1.790	1.790
Rmerge	0.169	1.630
Number of reflections	47909	16845
<I/σ(I)>	10	1.4
Completeness [%]	91.6	60.4
Redundancy	9.2	7
CC(1/2)	0.997	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	303	18-22% (m/v) PEG3350, 0.1-0.3 M NH4I and 0.3 M NaSCN