7G60

Crystal Structure of rat Autotaxin in complex with (2S)-6-chloro-2-[(6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile, i.e. SMILES N(c1nc2c(cn1)CN(S(=O)(=O)C)C2)[C@H]1Cc2c(C1)c(cc(c2)Cl)C#N with IC50=0.00218558 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	2019-02-08
Detector	PSI PILATUS 6M
Wavelength(s)	1.000030
Spacegroup name	P 21 21 21
Unit cell lengths	83.842, 91.660, 119.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.840 - 1.410
R-factor	0.1643
Rwork	0.163
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.935
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.840	72.840	1.450
High resolution limit [Å]	1.410	6.310	1.410
Rmerge	0.075	0.025	1.490
Rmeas	0.081	0.027	1.596
Total number of observations	1304542
Number of reflections	176156	2208	12755
<I/σ(I)>	13.4	51.68	1.07
Completeness [%]	99.0	99.3	97.8
Redundancy	7.406	7.28	7.607
CC(1/2)	0.999	1.000	0.527

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