5DLV

Crystal structure of Autotaxin (ENPP2) with tauroursodeoxycholic acid (TUDCA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.87257
Spacegroup name	P 1
Unit cell lengths	62.880, 77.832, 92.437
Unit cell angles	83.84, 79.29, 77.08

Refinement procedure

Resolution	90.610 - 2.000
R-factor	0.1949
Rwork	0.193
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xr9
RMSD bond length	0.010
RMSD bond angle	1.435
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.790	46.790	2.030
High resolution limit [Å]	2.000	10.950	2.000
Rmerge	0.177	0.043	1.613
Rpim	0.109	0.026	0.987
Total number of observations	396989	2422	18364
Number of reflections	110991
<I/σ(I)>	5.6	25.3	0.8
Completeness [%]	97.9	97.1	92
Redundancy	3.6	3.6	3.5
CC(1/2)	0.988	0.997	0.336

Crystallization Conditions

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