9HD5

Crystal structure of CD73 (ecto-5'-nucleotidase) in complex with the AOPCP derivative PSB19427 in the closed state

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	92.635, 233.367, 54.058
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.370 - 2.911
R-factor	0.1942
Rwork	0.190
R-free	0.27250
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.060
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	BUSTER (2.10.3 (18-SEP-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.370	3.080
High resolution limit [Å]	2.910	2.910
Rmerge	0.951	8.048
Rmeas	0.992	8.493
Rpim	0.279	2.606
Number of reflections	16993	849
<I/σ(I)>	5.5	1.1
Completeness [%]	90.8
Redundancy	12.5
CC(1/2)	0.977	0.122

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	18% PEG 6000, 0.1 M BisTrisPropane pH 7.0, 10 mM PSB19427, 10 microM ZnCl2, 10 mM Tris pH 8.0, 20 % PEG200