8K4C

Crystal structure of PDE4D complexed with ethaverine hydrochloride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2023-03-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	57.691, 79.863, 162.862
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.930 - 2.100
R-factor	0.2369
Rwork	0.235
R-free	0.26910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.478
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.167	0.069	0.845
Rmeas	0.174	0.072	0.879
Rpim	0.048	0.020	0.240
Total number of observations	582646
Number of reflections	44763	4763	4385
<I/σ(I)>	2.2
Completeness [%]	100.0	100	100
Redundancy	13	12.1	13.1
CC(1/2)	0.994	0.998	0.859

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