7QGA

Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 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	67.042, 130.046, 66.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.890 - 1.500
R-factor	0.1656
Rwork	0.165
R-free	0.18430
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6tve
RMSD bond length	0.008
RMSD bond angle	1.020
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]	21.890	21.890	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.080	0.028	0.721
Rmeas	0.088	0.030	0.827
Rpim	0.035	0.010	0.395
Total number of observations	532901	5700	18418
Number of reflections	92655	624	4515
<I/σ(I)>	13.6	51.3	1.8
Completeness [%]	99.6	94.5	98.8
Redundancy	5.8	9.1	4.1
CC(1/2)	0.998	0.997	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	10 mM 16, 100 microM ZnCl2, 8 % PEG 6000, 0.1 M MES pH 6.2, 20 % PEG200