6XUG

Human Ecto-5'-nucleotidase (CD73) in complex with A2410 (compound 53 in publication) in the closed form in crystal form IV

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	2018-01-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 2
Unit cell lengths	93.750, 230.010, 54.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.670 - 2.090
R-factor	0.19
Rwork	0.188
R-free	0.23700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4h2i
RMSD bond length	0.010
RMSD bond angle	1.160
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	autoBUSTER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.810	86.890	2.120
High resolution limit [Å]	2.090	5.670	2.090
Rmeas	0.281	0.100	0.946
Rpim	0.091	0.034	0.335
Total number of observations	643925	32183	24661
Number of reflections	70479	3836	3342
<I/σ(I)>	5.3	11.6	1.8
Completeness [%]	99.7	100	97
Redundancy	9.1	8.4	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Reservoir: 9 % PEG 6000, 0.1 M MES pH 5.8. Drop: 1 micro-L crystallization buffer +1 micro-L of 3 mg/mL CD73 in 10 mM Tris pH 8.0, 10 micro-M ZnCl2; 200 micro-M NaH2PO4, 3 % DMSO, compound: saturated solution. Cryo: 20% PEG200 in crystallization drop