5DLW

Crystal structure of Autotaxin (ENPP2) with tauroursodeoxycholic acid (TUDCA) and lysophosphatidic acid (LPA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97626
Spacegroup name	P 21 21 21
Unit cell lengths	63.197, 93.051, 149.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.030 - 1.800
R-factor	0.1893
Rwork	0.188
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.466
Data reduction software	XDS
Data scaling software	Aimless (0.5.9)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.530	46.530	1.830
High resolution limit [Å]	1.800	9.350	1.800
Rmerge	0.165	0.061	2.551
Rpim	0.074	0.028	1.140
Total number of observations	482264	3568	25785
Number of reflections	82325
<I/σ(I)>	8.6	28.7	1
Completeness [%]	99.8	99	99.3
Redundancy	5.9	5.3	5.8
CC(1/2)	0.995	0.996	0.259

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350, 0.3M sodium thiocyanate, 0.2M sodium iodide, 350 uM TUDCA, 100 uM LPA