7PBY

Crystal structure of CD73 in complex with 4-nitrocatechol 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	2015-10-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	67.210, 131.645, 66.348
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.770 - 1.130
R-factor	0.1292
Rwork	0.128
R-free	0.14540
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4h2g
RMSD bond length	0.013
RMSD bond angle	1.758
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.030	47.030	1.150
High resolution limit [Å]	1.130	6.220	1.130
Rmerge	0.075	0.038	1.079
Rmeas	0.082	0.042	1.179
Rpim	0.032	0.016	0.468
Total number of observations	1398068	9390	57950
Number of reflections	215998	1494	9615
<I/σ(I)>	11.4	34.7	1.6
Completeness [%]	99.5	99.4	90.2
Redundancy	6.5	6.3	6
CC(1/2)	0.999	0.998	0.577

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 100 mM 4-nitrocatechol. Crystals were then transferred to cryo solution containing an additional 20 % glycerol, soaked for ~2-5 min, and flash frozen in liquid nitrogen.