8W4Q

Crystal structure of PDE4D complexed with CX-4945

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	57.509, 79.990, 162.723
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.320 - 1.550
R-factor	0.2263
Rwork	0.226
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.707
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]	28.320	1.603
High resolution limit [Å]	1.550	1.550
Number of reflections	202163	10838
<I/σ(I)>	11.68
Completeness [%]	95.7
Redundancy	2
CC(1/2)	0.997	0.869

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) PEG3350