9FXW

Crystal Structure of Autotaxin (ENPP2) with Type VI Inhibitor, a Novel Class of Inhibitors with Three-Point Lock Binding Mode

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-06
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	P 1 21 1
Unit cell lengths	63.542, 90.729, 77.678
Unit cell angles	90.00, 109.52, 90.00

Refinement procedure

Resolution	38.592 - 1.950
Rwork	0.174
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.094
Data reduction software	XDS
Data scaling software	Aimless (1.12.15)
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.360	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.095
Rmeas	0.114
Rpim	0.064
Number of reflections	60013	4238
<I/σ(I)>	8.7
Completeness [%]	99.1	99.4
Redundancy	3.1	3
CC(1/2)	0.995	0.592

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	ATX was incubated with each screened compound at a 1:10 (protein:compound) ratio for at least 30 minutes. Crystals were grown for at least 7 days in a 24-well optimization screen: 18 to 20% PEG 3350, 0.1 to 0.4 M NaSCN, and 0.1 to 0.4 M NH4I.