6S7F

Human CD73 (5'-nucleotidase) in complex with PSB12379 (an AOPCP derivative) in the closed state

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	2013-10-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	C 2 2 21
Unit cell lengths	53.910, 95.660, 233.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.970 - 2.050
R-factor	0.1814
Rwork	0.180
R-free	0.21550
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4h2i
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	XDS (November 3, 2014)
Data scaling software	Aimless (0.2.8)
Phasing software	BUSTER (2.10.1)
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.970	46.970	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.175	0.023	2.576
Rmeas	0.189	0.025	2.769
Rpim	0.070	0.010	1.003
Total number of observations	278374
Number of reflections	38440	538	2949
<I/σ(I)>	8.8		0.8
Completeness [%]	100.0	99.7	100
Redundancy	7.2	6.1	7.4
CC(1/2)	0.998	1.000	0.272

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292.15	Enter some text here...Crystallization buffer: 5 % (w/v) polyethylene glycol 6000, 0.1 M citric acid pH 5.0-6.0. Crystallization drop:1 uL crystallization buffer + 1 uL of 3 mg/mL protein in 10 mM Tris pH 8.0, 100 uM ZnCl2, 1 mM Inhibitor. Cryobuffer: 25 % (v/v) polyethylene glycol 200, 0.1 MES pH 5.5