8W4R

Crystal structure of PDE4D complexed with CVT-313

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	58.630, 80.710, 163.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.334 - 1.370
R-factor	0.207
Rwork	0.206
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.708
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.334	1.419
High resolution limit [Å]	1.370	1.370
Number of reflections	162983	16122
<I/σ(I)>	23.06
Completeness [%]	99.8
Redundancy	13.1	13.6
CC(1/2)	0.998	0.756

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