7PCP

Crystal structure of CD73 in complex with 5-iodouracil in the open form

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	2017-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 2
Unit cell lengths	67.220, 131.820, 66.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.260 - 1.377
R-factor	0.1272
Rwork	0.125
R-free	0.16640
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4h2g
RMSD bond length	0.014
RMSD bond angle	1.873
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.260	1.400
High resolution limit [Å]	1.377	1.377
Rmerge	0.054	0.768
Number of reflections	122396	5612
<I/σ(I)>	11.3	1.4
Completeness [%]	99.1
Redundancy	3.7
CC(1/2)	0.999	0.534

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	7 mg/mL protein concentration, 100 mM Tris pH 7.8, 10 % PEG6000, equal amounts of protein and reservoir. Following crystal formation (1-2 days), the crystals were transferred to soaking solution containing reservoir solution and 10 mM 5-iodouracil. Crystals were then transferred to cryo solution containing an additional 20 % glycerol, soaked for ~2-5 min, and flash frozen in liquid nitrogen.