7G7S

Crystal Structure of rat Autotaxin in complex with 4-methyl-3-[[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazol-5-one, i.e. SMILES C(c1cc(C(F)(F)F)ccc1OCC1=NNC(=O)N1C)N1N=C(N=N1)C with IC50=2.52664 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	2015-04-23
Detector	PSI PILATUS 6M
Wavelength(s)	0.999930
Spacegroup name	P 21 21 21
Unit cell lengths	84.128, 91.810, 119.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.900 - 1.850
R-factor	0.1949
Rwork	0.193
R-free	0.22860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	1.570
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.900	45.900	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.077	0.022	2.774
Rmeas	0.083	0.024	3.002
Total number of observations	525385
Number of reflections	79889	1021	5834
<I/σ(I)>	14.26	51.24	0.63
Completeness [%]	99.9	99	99.8
Redundancy	6.576	6.357	6.829
CC(1/2)	0.999	0.999	0.350

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