7G7R

Crystal Structure of rat Autotaxin in complex with 3-[(Z)-1-butan-2-yloxy-2-(2,4-dichlorophenyl)ethenyl]pyridine, i.e. SMILES C(=C\c1c(cc(cc1)Cl)Cl)(/c1cccnc1)\O[C@@H](CC)C with IC50=0.375554 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	2015-03-02
Detector	PSI PILATUS 6M
Wavelength(s)	0.999850
Spacegroup name	P 21 21 21
Unit cell lengths	84.366, 91.833, 119.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.880 - 2.010
R-factor	0.1892
Rwork	0.186
R-free	0.24170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.683
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]	48.880	48.880	2.060
High resolution limit [Å]	2.010	8.990	2.010
Rmerge	0.108	0.026	2.266
Rmeas	0.117	0.029	2.462
Total number of observations	418449
Number of reflections	62697	808	4542
<I/σ(I)>	12.37	47.06	0.93
Completeness [%]	99.9	98.9	99.8
Redundancy	6.674	5.876	6.612
CC(1/2)	0.998	0.999	0.316

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