7Z3K

Autotaxin in complex with orthosteric site-binder CpdA

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
Unit cell lengths	53.662, 62.530, 63.638
Unit cell angles	104.16, 98.57, 93.15

Refinement procedure

Resolution	43.680 - 2.000
Rwork	0.202
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xr9
RMSD bond length	0.003
RMSD bond angle	1.218
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]	43.680	43.680	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.137	0.040	0.798
Rmeas	0.194	0.056	1.129
Rpim	0.137	0.040	0.798
Number of reflections	52303	584	3841
<I/σ(I)>	5.6
Completeness [%]	98.0	99	96.9
Redundancy	3.2	3.3	3.1
CC(1/2)	0.985	0.996	0.437

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.