7G2Z

Crystal Structure of rat Autotaxin in complex with 3-cyclopropyl-5-[3-ethyl-2-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile, i.e. SMILES N1(C(=O)NN=C1COc1c(c(c(cc1)CC)F)Oc1cc(cc(c1)C#N)C1CC1)C with IC50=0.132219 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	2012-08-21
Detector	PSI PILATUS 6M
Wavelength(s)	0.999960
Spacegroup name	P 21 21 21
Unit cell lengths	83.964, 91.790, 119.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.900 - 1.960
R-factor	0.2011
Rwork	0.199
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.579
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0027)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.890	45.900	2.010
High resolution limit [Å]	1.960	8.770	1.960
Rmerge	0.206	0.048	1.696
Rmeas	0.224	0.052	1.836
Total number of observations	445950
Number of reflections	67124	860	4890
<I/σ(I)>	7.76	27.45	1.34
Completeness [%]	99.9	98.4	100
Redundancy	6.644	6.314	6.821
CC(1/2)	0.993	0.996	0.469

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