7YQF

Crystal structure of PDE4D complexed with glycyrrhisoflavone

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)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	57.570, 80.752, 163.143
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.390 - 1.540
R-factor	0.2172
Rwork	0.216
R-free	0.24240
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]	54.290	28.390	1.620
High resolution limit [Å]	1.540	4.860	1.540
Rmerge	0.054	0.028	0.667
Rmeas	0.056	0.029	0.708
Rpim	0.016		0.229
Total number of observations	1393898
Number of reflections	112761	3919	15332
<I/σ(I)>	24.2
Completeness [%]	99.0	99.9	93.7
Redundancy	12.4	13.1	9
CC(1/2)	1.000	1.000	0.880

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