7Z0N

Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-05
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.999995
Spacegroup name	P 1 21 1
Unit cell lengths	62.788, 89.607, 77.550
Unit cell angles	90.00, 102.91, 90.00

Refinement procedure

Resolution	46.130 - 2.400
Rwork	0.198
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xr9
RMSD bond length	0.008
RMSD bond angle	1.484
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.130	46.130	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.099	0.041	0.621
Rmeas	0.136	0.057	0.849
Rpim	0.093	0.040	0.576
Number of reflections	32870	651	3460
<I/σ(I)>	7.8	22.2	1.7
Completeness [%]	99.9	99.3	100
Redundancy	3.4	3.5	3.5
CC(1/2)	0.982	0.978	0.760

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.