4H1Y

Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with PSB11552

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	CCD
Collection date	2012-01-10
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	67.483, 131.893, 66.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.750 - 1.580
R-factor	0.17105
Rwork	0.171
R-free	0.19583
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	2.009
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.750	1.670
High resolution limit [Å]	1.580	1.580
Rmerge	0.074	0.421
Number of reflections	81621
<I/σ(I)>	12.2	2.9
Completeness [%]	99.7	98.4
Redundancy		4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	295	8% PEG 6,000, 0.1 M Tris-HCl, 1 M Zinc, 10 mM (2,2'-(2-(2-((2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-carboxamido)ethylamino)-2-oxoethylazanediyl) diacetic acid), pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K