7G6F

Crystal Structure of rat Autotaxin in complex with (3R)-3-[[2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]acetyl]amino]-N-methyl-3-(4-nitrophenyl)propanamide, i.e. SMILES c1c(ccc(c1)[C@@H](CC(=O)NC)NC(=O)CN1C=Nc2ccc(cc2C1=O)N1CCN(CC1)C(=O)C)N(=O)=O with IC50=0.121117 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	2013-10-14
Detector	PSI PILATUS 6M
Wavelength(s)	1.000050
Spacegroup name	P 21 21 21
Unit cell lengths	84.775, 92.223, 119.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.970 - 1.900
R-factor	0.2013
Rwork	0.199
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	1.538
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]	48.970	48.970	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.100	0.021	1.414
Rmeas	0.109	0.024	1.547
Total number of observations	486798
Number of reflections	74363	954	5143
<I/σ(I)>	13.58	50.37	1.38
Completeness [%]	99.5	99.1	94.3
Redundancy	6.546	5.785	6.121
CC(1/2)	0.999	0.999	0.627

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