7P0K

Crystal structure of Autotaxin (ENPP2) with 18F-labeled positron emission tomography ligand

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	2019-06-15
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.999998
Spacegroup name	P 21 21 21
Unit cell lengths	61.570, 87.149, 145.361
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.568 - 2.200
Rwork	0.212
R-free	0.27080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xr9
RMSD bond length	0.006
RMSD bond angle	1.337
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.450	48.450	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.193	0.106	1.029
Rmeas	0.234	0.125	1.248
Rpim	0.130	0.066	0.694
Number of reflections	39684	624	3416
<I/σ(I)>	4.6
Completeness [%]	98.4
Redundancy	5.4	5.4	5.3
CC(1/2)	0.977	0.983	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PEG3350, NaSCN, NH4I