6YE1

Human Ecto-5'-nucleotidase (CD73) in complex with the AMPCP derivative A894 (compound 2n in publication) in the closed form (crystal form IV)

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	2016-06-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 2
Unit cell lengths	93.030, 232.120, 53.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.520 - 2.660
R-factor	0.197
Rwork	0.193
R-free	0.26800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4h2i
RMSD bond length	0.010
RMSD bond angle	1.220
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BUSTER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.520	46.520	2.820
High resolution limit [Å]	2.660	7.880	2.660
Rmerge	0.253	0.049	0.867
Rmeas	0.275	0.054	0.943
Total number of observations	224786
Number of reflections	34420	1459	5435
<I/σ(I)>	6.99	25.02	1.95
Completeness [%]	99.6	98.6	98.9
Redundancy	6.531	5.811	6.515
CC(1/2)	0.991	0.999	0.487

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	1mM of compound, 0.1 mM ZnCl2, 11-14% PEG6000, 100 mM sodium citrate pH 5.4-5.6, 15% glycerol for cryo