7G3U

Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-chloro-4-[[1-methyl-5-[5-(oxetan-3-yl)-1,2-oxazol-3-yl]imidazol-2-yl]methoxy]benzonitrile, i.e. SMILES c1c(c(cc(c1C(C)(C)C)OCC1=NC=C(N1C)C1=NOC(=C1)C1COC1)Cl)C#N with IC50=0.0167757 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	2018-08-24
Detector	PSI PILATUS 6M
Wavelength(s)	1.000030
Spacegroup name	P 21 21 21
Unit cell lengths	84.526, 92.589, 121.142
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.320 - 1.750
R-factor	0.1864
Rwork	0.184
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.017
RMSD bond angle	1.898
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.320	69.320	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.090	0.038	2.916
Rmeas	0.098	0.041	3.149
Total number of observations	683677
Number of reflections	96360	1225	7088
<I/σ(I)>	10.6	31.06	0.7
Completeness [%]	99.9	99.6	100
Redundancy	7.095	6.821	7.083
CC(1/2)	0.998	0.998	0.377

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