7G2X

Crystal Structure of rat Autotaxin in complex with 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidine-4-sulfonamide, i.e. SMILES C1C2=C(C[C@H]1C(=O)N1CC[C@@H](S(=O)(=O)N)CC1)CN(C2)C(=O)c1cc(nc(c1)C1CC1)OCC1CCOCC1 with IC50=0.0015731 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	2016-05-02
Detector	PSI PILATUS 6M
Wavelength(s)	0.999890
Spacegroup name	P 21 21 21
Unit cell lengths	83.067, 90.832, 116.607
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.720 - 1.450
R-factor	0.1728
Rwork	0.171
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.019
RMSD bond angle	1.996
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.720	47.720	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.056	0.017	2.734
Rmeas	0.061	0.019	2.969
Total number of observations	1026716
Number of reflections	156230	1944	11427
<I/σ(I)>	16.38	73.82	0.71
Completeness [%]	99.9	99.5	99.9
Redundancy	6.572	6.414	6.497
CC(1/2)	1.000	1.000	0.298

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