7G6R

Crystal Structure of rat Autotaxin in complex with 4-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-nitrobenzamide, i.e. SMILES C1(=CN(c2c1cccn2)Cc1ccccc1)c1ccc(cc1N(=O)=O)C(=O)NC with IC50=0.0467384 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	2014-02-11
Detector	PSI PILATUS 6M
Wavelength(s)	0.999950
Spacegroup name	P 21 21 21
Unit cell lengths	83.722, 91.730, 119.255
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.870 - 1.610
R-factor	0.1974
Rwork	0.196
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.017
RMSD bond angle	1.764
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0048)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.870	45.870	1.650
High resolution limit [Å]	1.610	7.200	1.610
Rmerge	0.126	0.026	2.453
Rmeas	0.137	0.029	2.678
Total number of observations	787356
Number of reflections	119214	1506	8686
<I/σ(I)>	10.81	44.22	0.83
Completeness [%]	100.0	99.3	100
Redundancy	6.605	6.258	6.241
CC(1/2)	0.998	0.999	0.290

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