7G4E

Crystal Structure of rat Autotaxin in complex with (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one, i.e. SMILES N1=C(S/C(=C/c2ccc(C(C)(C)C)cc2)/C1=O)N1CCCC1 with IC50=0.210793 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	CCD
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	84.440, 92.270, 120.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.980 - 2.030
R-factor	0.1754
Rwork	0.173
R-free	0.22170
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]	48.980	48.980	2.080
High resolution limit [Å]	2.030	9.080	2.030
Rmerge	0.244	0.083	3.908
Rmeas	0.254	0.086	4.064
Total number of observations	810186
Number of reflections	61450	793	4492
<I/σ(I)>	8.05	35.7	0.73
Completeness [%]	100.0	98.9	99.9
Redundancy	13.184	12.522	13.357
CC(1/2)	0.997	0.998	0.227

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