7G7A

Crystal Structure of rat Autotaxin in complex with 2-(4-chlorophenyl)-7-methyl-8-pentylimidazo[1,2-a]pyrimidin-5-one, i.e. SMILES O=C1N2C=C(c3ccc(Cl)cc3)N=C2N(C(=C1)C)CCCCC with IC50=0.0671599 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	2014-11-27
Detector	PSI PILATUS 6M
Wavelength(s)	1.000060
Spacegroup name	P 21 21 21
Unit cell lengths	84.274, 91.770, 120.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.010 - 1.850
R-factor	0.191
Rwork	0.189
R-free	0.23770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.532
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.010	49.010	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.121	0.033	1.884
Rmeas	0.132	0.036	2.037
Total number of observations	536492
Number of reflections	80385	1025	5859
<I/σ(I)>	10.65	38.71	1.08
Completeness [%]	99.9	98.8	99.9
Redundancy	6.674	6.104	6.936
CC(1/2)	0.998	0.999	0.438

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