7YSX

Crystal structure of PDE4D complexed with licoisoflavone A

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	2021-10-30
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	57.479, 80.642, 163.274
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.420 - 1.650
R-factor	0.1976
Rwork	0.197
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cbq
Data reduction software	XDS
Data scaling software	SCALA (0.7.4)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.640	81.640	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.078	0.034	0.981
Rmeas	0.082	0.036	1.043
Rpim	0.024	0.011	0.348
Total number of observations	1004244	35326	114922
Number of reflections	92084	3170	13266
<I/σ(I)>	19.5	54.9	2.6
Completeness [%]	100.0	99.9	100
Redundancy	10.9	11.1	8.7
CC(1/2)	0.999	0.999	0.782

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