7QGL

Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the open state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-16
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	66.856, 129.841, 65.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.630 - 1.500
R-factor	0.1585
Rwork	0.158
R-free	0.17450
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6tve
RMSD bond length	0.008
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	BUSTER
Refinement software	BUSTER (2.10.4 (20-OCT-2021))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.630	21.630	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.057	0.025	0.440
Rmeas	0.065	0.027	0.541
Rpim	0.031	0.010	0.310
Total number of observations	362347	3887	12519
Number of reflections	91996	611	4482
<I/σ(I)>	14.8	52.3	2.3
Completeness [%]	99.6	93.8	99.1
Redundancy	3.9	6.4	2.8
CC(1/2)	0.998	0.999	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	10 mM MRS4602, 100 microM ZnCl2, 8 % PEG 6.000, 0.1 M MES pH 6.2, 20 % PEG200