7G51

Crystal Structure of rat Autotaxin in complex with (5Z)-5-[(4-phenoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one, i.e. SMILES C\1(=C\c2ccc(Oc3ccccc3)cc2)/C(=O)N=C(S1)N1CCCC1 with IC50=0.135695 microM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-08-21
Detector	PSI PILATUS 6M
Wavelength(s)	0.999960
Spacegroup name	P 21 21 21
Unit cell lengths	84.280, 92.206, 120.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.100 - 2.120
R-factor	0.1847
Rwork	0.183
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.100	46.100	2.180
High resolution limit [Å]	2.120	9.480	2.120
Rmerge	0.214	0.043	1.768
Rmeas	0.232	0.047	1.920
Total number of observations	356915
Number of reflections	53980	699	3916
<I/σ(I)>	7.54	29.32	1.08
Completeness [%]	100.0	98.7	100
Redundancy	6.612	6.263	6.559
CC(1/2)	0.993	0.999	0.414

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	15.3 mg/mL protein in 20mM BICINE/NaOH pH8.5, 150mM NaCl, 0.02% NaN3 mixed 50-70% with 50-30% reservoir consisting of 11-17% PEG3350, 0.1M Na-acetate pH4.5, 0.2M Ca-acetate, total volume 200nL