7G3G

Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-methyl-4-[(2-oxo-1H-pyridin-3-yl)methoxy]benzonitrile, i.e. SMILES N#Cc1cc(C(C)(C)C)c(OCC2=CC=CNC2=O)cc1C with IC50=0.0896883 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	2018-04-09
Detector	PSI PILATUS 6M
Wavelength(s)	0.979070
Spacegroup name	P 21 21 21
Unit cell lengths	83.728, 91.178, 118.716
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.310 - 1.870
R-factor	0.1708
Rwork	0.169
R-free	0.20380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.730
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.310	72.310	1.920
High resolution limit [Å]	1.870	8.360	1.870
Rmerge	0.117	0.035	2.104
Rmeas	0.126	0.038	2.258
Total number of observations	555080
Number of reflections	75741	964	5524
<I/σ(I)>	11.14	38.36	0.98
Completeness [%]	99.9	99.1	99.9
Redundancy	7.329	6.521	7.495
CC(1/2)	0.998	0.999	0.374

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