7G57

Crystal Structure of rat Autotaxin in complex with (3,5-dichlorophenyl)methyl rac-(3aR,6aS)-5-(1H-triazol-5-ylmethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate, i.e. SMILES [C@H]12CN(C[C@H]1C[C@@H](C2)C(=O)NCC1=CN=NN1)C(=O)OCc1cc(cc(c1)Cl)Cl with IC50=0.326297 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	2012-05-05
Detector	PSI PILATUS 6M
Wavelength(s)	0.999970
Spacegroup name	P 21 21 21
Unit cell lengths	84.610, 92.951, 121.087
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.430 - 2.280
R-factor	0.2092
Rwork	0.207
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.153
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0025)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.390	43.430	2.340
High resolution limit [Å]	2.280	10.200	2.280
Rmerge	0.110	0.033	2.312
Rmeas	0.120	0.036	2.501
Total number of observations	284360
Number of reflections	43537	566	2616
<I/σ(I)>	11.47	37.76	0.9
Completeness [%]	98.2	96.6	81.4
Redundancy	6.531	5.602	6.812
CC(1/2)	0.998	0.999	0.413

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