7G3Q

Crystal Structure of rat Autotaxin in complex with 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N-(1,1-dioxothietan-3-yl)-3-methylimidazole-4-carboxamide, i.e. SMILES Clc1c(C#N)cc(C(C)(C)C)c(c1)OCC1=NC=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 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	2018-06-22
Detector	PSI PILATUS 6M
Wavelength(s)	1.000040
Spacegroup name	P 21 21 21
Unit cell lengths	84.014, 91.722, 120.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.940 - 1.780
R-factor	0.1822
Rwork	0.180
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.017
RMSD bond angle	1.951
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]	68.850	68.940	1.830
High resolution limit [Å]	1.780	7.960	1.780
Rmerge	0.103	0.028	2.085
Rmeas	0.110	0.030	2.241
Total number of observations	656495
Number of reflections	89514	1145	6540
<I/σ(I)>	11.14	42.34	0.8
Completeness [%]	100.0	99.7	100
Redundancy	7.334	7.04	7.431
CC(1/2)	0.999	0.999	0.382

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