5L0E

Crystal Structure of Autotaxin and Compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-05
Detector	MAR CCD 165 mm
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	184.175, 96.838, 136.917
Unit cell angles	90.00, 112.82, 90.00

Refinement procedure

Resolution	19.980 - 3.060
R-factor	0.1833
Rwork	0.183
R-free	0.21140
RMSD bond length	0.010
RMSD bond angle	1.110
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.771	51.771	3.200
High resolution limit [Å]	3.060	10.600	3.060
Rmerge		0.106	0.489
Number of reflections	39961
<I/σ(I)>	6.2	4.2	1.3
Completeness [%]	95.0	95.4	90.8
Redundancy	3.7	3.4	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	14% PEG 10,000, 0.2M Ammonium Acetate, and 0.1M Tris pH 8.5