6YE2

Human Ecto-5'-nucleotidase (CD73) in complex with the AMPCP derivative A1202 (compound 4a in publication) in the closed form (crystal form IV)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91826
Spacegroup name	P 21 21 2
Unit cell lengths	93.360, 230.940, 53.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.730 - 2.440
R-factor	0.178
Rwork	0.175
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ye1
RMSD bond length	0.010
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	XDS
Phasing software	BUSTER (2.10.3)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.730	46.730	2.590
High resolution limit [Å]	2.440	7.240	2.440
Rmerge	0.114	0.026	0.822
Rmeas	0.130	0.030	0.936
Total number of observations	195708
Number of reflections	44292	1848	7024
<I/σ(I)>	11.24	38.08	1.95
Completeness [%]	99.4	97.8	98.9
Redundancy	4.419	4.182	4.426
CC(1/2)	0.997	0.999	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	1 mM ZnCl2, 11-14% PEG6000, 15 % Glycerol, 100 mM sodium citrate pH 5.4-5.6