7G7P

Crystal Structure of rat Autotaxin in complex with 3-bromo-5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine

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	2015-03-02
Detector	PSI PILATUS 6M
Wavelength(s)	0.999850
Spacegroup name	P 21 21 21
Unit cell lengths	84.480, 91.902, 119.699
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.950 - 2.100
R-factor	0.1884
Rwork	0.186
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.685
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.950	45.950	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.154	0.029	2.338
Rmeas	0.167	0.032	2.530
Total number of observations	363117
Number of reflections	55112	709	4034
<I/σ(I)>	10.69	44.83	0.96
Completeness [%]	99.9	98.5	100
Redundancy	6.589	6.047	6.848
CC(1/2)	0.997	0.999	0.299

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