7G3O

Crystal Structure of rat Autotaxin in complex with 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(1H-triazol-5-yl)ethoxy]ethanone, i.e. SMILES c12c(cccc1)CC(C2)Nc1ncc2c(n1)CN(C2)C(=O)COCCC1=CN=NN1 with IC50=0.0017376 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	2018-06-14
Detector	PSI PILATUS 6M
Wavelength(s)	1.000020
Spacegroup name	P 21 21 21
Unit cell lengths	83.940, 91.590, 120.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.870 - 1.600
R-factor	0.1706
Rwork	0.169
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.017
RMSD bond angle	1.946
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.870	72.870	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.102	0.031	3.460
Rmeas	0.110	0.033	3.711
Total number of observations	902760
Number of reflections	122656	1545	8986
<I/σ(I)>	11.35	45.13	0.62
Completeness [%]	100.0	99.6	100
Redundancy	7.36	7.08	7.571
CC(1/2)	0.999	0.998	0.248

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