7G69

Crystal Structure of rat Autotaxin in complex with N-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine, i.e. SMILES C12=NN=CN1c1c(N=C2Nc2cc(cc(c2)OC)OC)cccc1 with IC50=2.67272 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	2013-09-11
Detector	PSI PILATUS 6M
Wavelength(s)	0.999980
Spacegroup name	P 21 21 21
Unit cell lengths	84.160, 91.840, 119.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.920 - 1.610
R-factor	0.1861
Rwork	0.185
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.624
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0048)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.920	45.920	1.650
High resolution limit [Å]	1.610	7.200	1.610
Rmerge	0.094	0.023	2.283
Rmeas	0.102	0.025	2.488
Total number of observations	795582
Number of reflections	120202	1515	8818
<I/σ(I)>	13.06	53.63	0.88
Completeness [%]	99.9	99.3	100
Redundancy	6.619	6.223	6.33
CC(1/2)	0.999	1.000	0.301

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