7G3S

Crystal Structure of rat Autotaxin in complex with 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(oxetan-3-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one, i.e. SMILES O=C1N(C2COC2)Cc2nc(N[C@H]3Cc4c(C3)ccc(c4)Cl)ncc12 with IC50=0.150181 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	2018-07-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.000080
Spacegroup name	P 21 21 21
Unit cell lengths	84.170, 92.208, 119.918
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.100 - 1.770
R-factor	0.1715
Rwork	0.169
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.314
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.100	73.100	1.820
High resolution limit [Å]	1.770	7.920	1.770
Rmerge	0.085	0.026	1.951
Rmeas	0.092	0.028	2.100
Total number of observations	462185
Number of reflections	66510	1170	6692
<I/σ(I)>	14.07	44.05	0.93
Completeness [%]	72.6	99.7	100
Redundancy	6.949	6.599	7.297
CC(1/2)	0.999	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