7G3B

Crystal Structure of rat Autotaxin in complex with 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one, i.e. SMILES O(c1ccc(cc1C(C)(C)C)S(=O)(=O)C)CC1=NNC(=O)N1C with IC50=3.84238 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	2013-07-07
Detector	PSI PILATUS 6M
Wavelength(s)	0.999980
Spacegroup name	P 21 21 21
Unit cell lengths	84.149, 91.841, 119.912
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.880 - 1.560
R-factor	0.1836
Rwork	0.182
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.018
RMSD bond angle	1.922
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]	42.880	42.880	1.600
High resolution limit [Å]	1.560	6.980	1.560
Rmerge	0.073	0.023	1.239
Rmeas	0.080	0.025	1.356
Total number of observations	870910
Number of reflections	132378	1653	9663
<I/σ(I)>	14.64	53.47	1.33
Completeness [%]	99.9	99	99.8
Redundancy	6.579	5.918	5.949
CC(1/2)	0.999	0.999	0.506

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