7G2K

Crystal Structure of rat Autotaxin in complex with 2-chloro-5-(5-cyclopropyloxy-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile, i.e. SMILES c1c(ccc(c1c1cc(c(Cl)cc1OCC1=NNC(=O)N1C)C#N)F)OC1CC1 with IC50=0.0091413 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	2015-12-13
Detector	PSI PILATUS 6M
Wavelength(s)	0.999970
Spacegroup name	P 21 21 21
Unit cell lengths	83.892, 91.556, 119.073
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.780 - 1.840
R-factor	0.1781
Rwork	0.176
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.724
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]	45.780	45.780	1.890
High resolution limit [Å]	1.840	8.230	1.840
Rmerge	0.122	0.028	1.944
Rmeas	0.132	0.031	2.103
Total number of observations	535526
Number of reflections	80213	1022	5878
<I/σ(I)>	10.99	45.64	0.99
Completeness [%]	100.0	98.8	99.9
Redundancy	6.676	5.833	6.847
CC(1/2)	0.998	0.999	0.341

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