7G6B

Crystal Structure of rat Autotaxin in complex with 6-chloro-9-[2-(oxan-2-yloxy)ethyl]-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one, i.e. SMILES c1(ccc2c(c1)C1=C(N2CCO[C@H]2OCCCC2)C(=O)NCC1)Cl with IC50=4.25663 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	2013-09-19
Detector	PSI PILATUS 6M
Wavelength(s)	0.999970
Spacegroup name	P 21 21 21
Unit cell lengths	84.017, 91.832, 119.256
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.920 - 1.610
R-factor	0.1879
Rwork	0.187
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	1.553
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]	45.920	45.920	1.650
High resolution limit [Å]	1.610	7.200	1.610
Rmerge	0.116	0.029	2.231
Rmeas	0.126	0.032	2.418
Total number of observations	793901
Number of reflections	119734	1499	8720
<I/σ(I)>	10.98	44.4	0.88
Completeness [%]	99.9	98.9	100
Redundancy	6.631	6.412	6.645
CC(1/2)	0.998	0.998	0.305

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