7G7W

Crystal Structure of rat Autotaxin in complex with 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide, i.e. SMILES C(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)N)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.0212583 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	2015-06-18
Detector	PSI PILATUS 6M
Wavelength(s)	1.000060
Spacegroup name	P 21 21 21
Unit cell lengths	84.725, 92.758, 120.966
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.230 - 1.610
R-factor	0.1847
Rwork	0.183
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.017
RMSD bond angle	1.754
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]	49.230	49.230	1.650
High resolution limit [Å]	1.610	7.200	1.610
Rmerge	0.081	0.032	2.339
Rmeas	0.087	0.034	2.518
Total number of observations	897904
Number of reflections	123707	1552	9054
<I/σ(I)>	14.18	42.93	0.91
Completeness [%]	100.0	99.3	100
Redundancy	7.258	7.399	7.341
CC(1/2)	0.999	0.999	0.411

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