7G47

Crystal Structure of rat Autotaxin in complex with 3-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-1H-1,2,4-triazol-5-one

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	2013-02-08
Detector	PSI PILATUS 6M
Wavelength(s)	1.000010
Spacegroup name	P 21 21 21
Unit cell lengths	83.858, 91.338, 118.705
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.450 - 1.940
R-factor	0.1841
Rwork	0.182
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.011
RMSD bond angle	1.416
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.450	48.450	1.990
High resolution limit [Å]	1.940	8.680	1.940
Rmerge	0.111	0.027	1.088
Rmeas	0.121	0.030	1.179
Total number of observations	452634
Number of reflections	68150	873	4996
<I/σ(I)>	13.56	47.41	1.97
Completeness [%]	99.9	98.5	100
Redundancy	6.642	5.511	6.737
CC(1/2)	0.998	0.999	0.658

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