5OHI

Crystal structure of autotaxin in complex with BI-2545

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	2017-04-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.90996
Spacegroup name	P 1 21 1
Unit cell lengths	61.057, 93.779, 75.695
Unit cell angles	90.00, 94.91, 90.00

Refinement procedure

Resolution	39.820 - 1.660
R-factor	0.171
Rwork	0.170
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nkm
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS (May 1 2016)
Data scaling software	autoPROC (1.1.7)
Phasing software	PHASER (2.5.7)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.417	1.722
High resolution limit [Å]	1.660	1.662
Rmerge	0.064	3.334
Rpim	0.040	2.180
Number of reflections	98475	188
<I/σ(I)>	11.3	0.39
Completeness [%]	69.1	2
Redundancy	3.5	3.3
CC(1/2)	0.998	0.079

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	1 %w/v Polyvinylpyrolidine (PVP K15)21 %w/v Polyethylene glycol 3,350, 0.2 M ZnSO4, 0.5 M KSCN and 0.1 M BIS-TRIS at pH8.0