7PBA

Crystal structure of CD73 in complex with IMP 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	2016-06-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 2
Unit cell lengths	67.711, 131.852, 66.634
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.720 - 1.420
R-factor	0.1296
Rwork	0.128
R-free	0.16820
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4h2g
RMSD bond length	0.014
RMSD bond angle	1.842
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.490	47.490	1.450
High resolution limit [Å]	1.420	7.800	1.420
Rmerge	0.079	0.027	0.828
Rmeas	0.086	0.029	0.964
Rpim	0.034	0.012	0.477
Total number of observations	699436	4762	17631
Number of reflections	111168	794	4845
<I/σ(I)>	15.9	53.5	1.6
Completeness [%]	99.3	99.4	88.6
Redundancy	6.3	6	3.6
CC(1/2)	0.999	0.999	0.567

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 25 mM IMP. Crystals were then transferred to cryo solution containing an additional 20 % glycerol, soaked for ~2-5 min, and flash frozen in liquid nitrogen.