7CBQ

Crystal structure of PDE4D catalytic domain in complex with Apremilast

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	58.787, 80.221, 163.468
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.070 - 1.590
R-factor	0.1779
Rwork	0.176
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ink
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	1.610
High resolution limit [Å]	1.580	4.290	1.580
Rmerge	0.087	0.054	0.648
Rmeas	0.091	0.057	0.681
Rpim	0.025	0.016	0.204
Total number of observations	1332411
Number of reflections	104898	5617	5113
<I/σ(I)>	7.5
Completeness [%]	99.9	99.9	99.4
Redundancy	12.7	12.6	10
CC(1/2)		0.998	0.930

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