7G75

Crystal Structure of rat Autotaxin in complex with 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-(trifluoromethoxy)benzamide, i.e. SMILES c1c(c(cc(c1)C(=O)N)c1cc(c(cc1OCC1=NNC(=O)N1C)C)Cl)OC(F)(F)F with IC50=0.187764 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	2014-07-19
Detector	PSI PILATUS 6M
Wavelength(s)	1.000010
Spacegroup name	P 21 21 21
Unit cell lengths	84.092, 91.569, 119.971
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.780 - 1.660
R-factor	0.1909
Rwork	0.189
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.605
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.780	45.780	1.700
High resolution limit [Å]	1.660	7.420	1.660
Rmerge	0.105	0.027	1.974
Rmeas	0.114	0.029	2.136
Total number of observations	731385
Number of reflections	109845	1389	8024
<I/σ(I)>	11.75	44.13	0.92
Completeness [%]	100.0	99.3	100
Redundancy	6.658	6.33	6.804
CC(1/2)	0.999	0.999	0.349

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