7G61

Crystal Structure of rat Autotaxin in complex with (2S)-6-chloro-2-[[6-(oxetan-3-ylsulfonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile, i.e. SMILES N#Cc1cc(Cl)cc2c1C[C@H](C2)Nc1nc2c(cn1)CN(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 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	83.951, 91.727, 119.725
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.830 - 1.830
R-factor	0.1653
Rwork	0.163
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.953
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]	68.740	68.830	1.880
High resolution limit [Å]	1.830	8.180	1.830
Rmerge	0.149	0.032	1.833
Rmeas	0.160	0.035	1.978
Total number of observations	606675
Number of reflections	81636	1046	5932
<I/σ(I)>	9.29	36.79	0.88
Completeness [%]	99.3	99	98.7
Redundancy	7.431	6.824	7.087
CC(1/2)	0.997	0.999	0.381

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