7G50

Crystal Structure of rat Autotaxin in complex with 3-[[2-methylsulfanyl-5-(2,4,6-trichlorobenzoyl)phenyl]methyl]-1H-pyridazin-6-one, i.e. SMILES c1(c(ccc(c1)C(=O)c1c(cc(cc1Cl)Cl)Cl)SC)CC1=NNC(=O)C=C1 with IC50=1.03291 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	84.216, 92.018, 120.717
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.010 - 2.040
R-factor	0.2075
Rwork	0.205
R-free	0.25610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.691
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]	46.010	46.010	2.090
High resolution limit [Å]	2.040	9.120	2.040
Rmerge	0.187	0.040	1.704
Rmeas	0.203	0.044	1.850
Total number of observations	387247
Number of reflections	60423	778	4411
<I/σ(I)>	9.39	39.48	1.29
Completeness [%]	99.9	98.7	100
Redundancy	6.409	6.188	6.576
CC(1/2)	0.995	0.999	0.400

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