7QGM

Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the closed state (crystal form III)

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	2019-11-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 2 2 21
Unit cell lengths	54.989, 98.185, 234.902
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.980 - 2.900
R-factor	0.2627
Rwork	0.261
R-free	0.29410
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4h2i
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	BUSTER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.050	48.050	3.080
High resolution limit [Å]	2.900	8.700	2.900
Rmerge	0.197	0.053	3.453
Rmeas	0.206	0.055	3.594
Rpim	0.059	0.016	0.990
Total number of observations	175782	6395	29671
Number of reflections	14569	617	2307
<I/σ(I)>	8.9	31.9	0.7
Completeness [%]	99.9	99.5	99.9
Redundancy	12.1	10.4	12.9
CC(1/2)	0.998	0.998	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	10 mM MRS4598, 10 microM ZnCl2, 10 % PEG 3.350, 0.1 M BisTris pH 5.6, 10 mM MRS4598, 20 % PEG200