4H2B

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

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	CCD
Collection date	2012-01-01
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	67.263, 131.056, 66.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.830 - 1.700
R-factor	0.15131
Rwork	0.150
R-free	0.17976
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.058
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.760
High resolution limit [Å]	1.700	1.670
Rmerge	0.059	0.380
Number of reflections	68724
<I/σ(I)>	16.6	3.2
Completeness [%]	100.0	99.7
Redundancy		4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	296	6% PEG 6,000, 0.1 M Tris-HCl, 1M ZnCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K