7G7Y

Crystal Structure of rat Autotaxin in complex with 4-[[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide, i.e. SMILES CC1=NN(N=N1)Cc1cc(C(F)(F)F)ccc1CCC(=O)N1CC[C@@H](CC1)Cc1ccc(cc1)S(=O)(=O)N with IC50=0.0117234 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	2015-07-01
Detector	PSI PILATUS 6M
Wavelength(s)	0.999920
Spacegroup name	P 21 21 21
Unit cell lengths	84.785, 92.741, 120.838
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.470 - 1.730
R-factor	0.1829
Rwork	0.181
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.016
RMSD bond angle	1.687
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]	43.470	43.470	1.770
High resolution limit [Å]	1.730	7.740	1.730
Rmerge	0.088	0.030	2.848
Rmeas	0.095	0.032	3.059
Total number of observations	731962
Number of reflections	99943	1260	7287
<I/σ(I)>	13.79	47.87	0.76
Completeness [%]	100.0	99.1	100
Redundancy	7.324	7.129	7.541
CC(1/2)	0.999	0.999	0.294

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