8WDO

Crystal structure of PDE4D complexed with DCN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-02
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9738
Spacegroup name	P 21 21 21
Unit cell lengths	57.504, 80.027, 163.152
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.790 - 1.670
R-factor	0.1987
Rwork	0.197
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.790	1.730
High resolution limit [Å]	1.670	1.670
Number of reflections	85748	8602
<I/σ(I)>	15.7
Completeness [%]	96.8
Redundancy	2
CC(1/2)	0.999	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.1 M HEPES, 0.2 M MgCl2, 10 % (v/v) Isopropanol, 30 % (v/v) Ethylene glycol, 18 % (w/v) PEG 3350