7G7X

Crystal Structure of rat Autotaxin in complex with N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-N-[2-(4-sulfamoylphenoxy)ethyl]propanamide, i.e. SMILES CC1=NN(N=N1)Cc1cc(C(F)(F)F)ccc1CCC(=O)N(CCOc1ccc(cc1)S(=O)(=O)N)C with IC50=0.259045 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	2015-06-29
Detector	PSI PILATUS 6M
Wavelength(s)	0.979490
Spacegroup name	P 21 21 21
Unit cell lengths	83.830, 91.740, 119.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.930 - 1.540
R-factor	0.1745
Rwork	0.173
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.017
RMSD bond angle	1.792
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]	49.930	49.930	1.580
High resolution limit [Å]	1.540	6.890	1.540
Rmerge	0.073	0.031	1.366
Rmeas	0.086	0.036	1.636
Total number of observations	876838
Number of reflections	257565	2912	18657
<I/σ(I)>	9.13	32.62	0.88
Completeness [%]	98.1	99.7	95.7
Redundancy	3.404	3.988	2.939
CC(1/2)	0.998	0.998	0.338

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