7JV9

Human CD73 (ecto 5'-nucleotidase) in complex with compound 12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97950
Spacegroup name	P 21 21 2
Unit cell lengths	231.933, 93.794, 54.922
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	115.970 - 2.700
R-factor	0.2108
Rwork	0.209
R-free	0.27890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tve
RMSD bond length	0.009
RMSD bond angle	1.380
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	115.970	2.950
High resolution limit [Å]	2.700	2.700
Rmeas	0.095	0.518
Number of reflections	31804	7483
<I/σ(I)>	10.06
Completeness [%]	93.8	96.3
Redundancy	3.3	3.3
CC(1/2)	0.996	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.25	277.15	12.50 %w/v PEG 1500, 0.10M SPG (Succinic Acid, Sodium Dihydrogen Phosphate and Glycine) pH=4.25