7CBJ

Crystal structure of PDE4D catalytic domain in complex with compound 36

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	58.124, 80.463, 164.096
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.520 - 1.500
R-factor	0.1823
Rwork	0.181
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ink
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.109	0.087	1.606
Rmeas	0.114	0.091	1.686
Rpim	0.033	0.026	0.505
Total number of observations	1345876
Number of reflections	121538	12842	11786
<I/σ(I)>	7.6
Completeness [%]	98.6	99.8	97.1
Redundancy	11.1	11.5	10.1
CC(1/2)		0.993	0.698

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.1 M HEPES, 0.2 M MgCl2, 10% isopropanol, 30% EG, 18% PEG 3350