7G3H

Crystal Structure of rat Autotaxin in complex with [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone, i.e. SMILES Clc1ccc2c(c1)C[C@@H](C2)Nc1ncc(cn1)C(=O)N1CCC21COC2 with IC50=0.0678127 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	2018-04-09
Detector	PSI PILATUS 6M
Wavelength(s)	0.979070
Spacegroup name	P 21 21 21
Unit cell lengths	83.504, 91.217, 119.043
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.400 - 1.640
R-factor	0.1705
Rwork	0.169
R-free	0.19830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.685
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.400	72.400	1.680
High resolution limit [Å]	1.640	7.330	1.640
Rmerge	0.068	0.028	1.934
Rmeas	0.073	0.030	2.080
Total number of observations	811138
Number of reflections	110174	1418	7977
<I/σ(I)>	15.42	49.64	1.04
Completeness [%]	98.5	99.4	97.4
Redundancy	7.362	6.587	7.297
CC(1/2)	0.999	0.999	0.437

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