7G4L

Crystal Structure of rat Autotaxin in complex with N-[2-amino-4-[3-[4-(trifluoromethyl)phenyl]propanoyl]phenyl]acetamide, i.e. SMILES c1c(ccc(c1N)NC(=O)C)C(=O)CCc1ccc(cc1)C(F)(F)F with IC50=0.529423 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)	0.999970
Spacegroup name	P 21 21 21
Unit cell lengths	83.818, 91.749, 119.246
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.850 - 1.710
R-factor	0.1891
Rwork	0.187
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.011
RMSD bond angle	1.452
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]	42.820	42.850	1.750
High resolution limit [Å]	1.710	7.650	1.710
Rmerge	0.122	0.046	1.597
Rmeas	0.133	0.050	1.730
Total number of observations	666317
Number of reflections	99857	1256	7311
<I/σ(I)>	9.81	31.91	1.22
Completeness [%]	100.0	99.1	100
Redundancy	6.673	6.141	6.754
CC(1/2)	0.998	0.998	0.461

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