7G7H

Crystal Structure of rat Autotaxin in complex with (E)-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide, i.e. SMILES CC1=NN(N=N1)Cc1cc(C(F)(F)F)ccc1/C=C/C(=O)N(CCOc1ccccc1)C with IC50=0.00849012 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	2015-03-20
Detector	PSI PILATUS 6M
Wavelength(s)	0.999980
Spacegroup name	P 21 21 21
Unit cell lengths	83.797, 91.443, 118.645
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.420 - 1.790
R-factor	0.1837
Rwork	0.182
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.639
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.420	48.420	1.840
High resolution limit [Å]	1.790	8.010	1.790
Rmerge	0.090	0.028	1.930
Rmeas	0.098	0.031	2.104
Total number of observations	574555
Number of reflections	86486	1106	6308
<I/σ(I)>	12.74	45.32	1
Completeness [%]	100.0	99.1	99.9
Redundancy	6.643	5.982	6.328
CC(1/2)	0.999	0.999	0.355

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