9SME

Crystal structure of CD73 in complex with JMS04-14, a pyrimidine-based nucleoside bisphosphonate inhibitor, in the closed state and in crystal form III

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	2018-10-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97932
Spacegroup name	P 21 21 2
Unit cell lengths	94.384, 235.392, 53.798
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.600 - 2.550
R-factor	0.2562
Rwork	0.255
R-free	0.28780
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.10.3 (18-SEP-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.380	2.650
High resolution limit [Å]	2.550	2.550
Rmerge	0.105	2.006
Rmeas	0.112	2.140
Rpim	0.039	0.738
Total number of observations	320555	36662
Number of reflections	40069	4425
<I/σ(I)>	7.5	0.9
Completeness [%]	99.8
Redundancy	8	8.3
CC(1/2)	0.999	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	293	9 % PEG 6.000, 0.1 M BisTris pH 5.7, 10 mM JMS 04-14