9I1H

Crystal structure of human CD73 (ecto-5'-nucleotidase) in complex with the AMPCP analog PSB-12730 in the closed state (crystal form IV)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	95.168, 233.606, 54.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.130 - 2.350
R-factor	0.2691
Rwork	0.267
R-free	0.31560
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	0.601
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	autoBUSTER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.130	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.197	1.719
Rmeas	0.216	2.059
Rpim	0.088	1.098
Total number of observations	271774	5838
Number of reflections	48282	2161
<I/σ(I)>	4.3	0.6
Completeness [%]	94.2
Redundancy	5.6	2.7
CC(1/2)	0.996	0.425

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	5 % PEG 200, 10 mM PSB-17230, 20 % PEG 3350, 10 microM ZnCl2 and 0.1 M Tris pH 7.0