7Z3L

Autotaxin in complex with hybrid compound ziritaxestat (GLPG1690)

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	62.842, 88.709, 77.030
Unit cell angles	90.00, 102.83, 90.00

Refinement procedure

Resolution	45.920 - 2.400
Rwork	0.241
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xr9
RMSD bond length	0.002
RMSD bond angle	1.199
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]	45.920	45.920	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.081	0.023	0.752
Rmeas	0.111	0.032	1.032
Rpim	0.076	0.022	0.703
Number of reflections	32271	641	3354
<I/σ(I)>	8.2
Completeness [%]	99.8	99.2	99.5
Redundancy	3.4	3.5	3.5
CC(1/2)	0.996	0.998	0.766

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.