9HJG

Crystal structure of human CD73 (ecto-5'-nucleotidase) in complex with an N6-disubstituted acyclic ADP analog (compound 26 in publication) in the closed state

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	93.593, 84.551, 124.667
Unit cell angles	90.00, 102.62, 90.00

Refinement procedure

Resolution	121.660 - 2.310
R-factor	0.2385
Rwork	0.237
R-free	0.27110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.810
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	121.660	2.670
High resolution limit [Å]	2.310	2.310
Rmerge	0.364	1.018
Rmeas	0.399	1.116
Rpim	0.161	0.453
Number of reflections	36814	1773
<I/σ(I)>	4.6	1.8
Completeness [%]	83.5
Redundancy	6
CC(1/2)	0.979	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	18% PEG 6000 and 0.1 M Hepes pH 7.0, 10 microM ZnCl2, 10 mM inhibitor and 10 % PEG 200