6INK

Crystal structure of PDE4D complexed with a novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	57.817, 80.276, 163.321
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.915 - 1.700
R-factor	0.186
Rwork	0.185
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.881
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.915	46.915	1.950
High resolution limit [Å]	1.700	8.500	1.900
Rmerge	0.045	0.020	0.443
Rmeas	0.053	0.024	0.522
Total number of observations	404568
Number of reflections	160357	1292	8566
<I/σ(I)>	18.61	55.22	3.13
Completeness [%]	99.7	99.3	99.9
Redundancy	3.506	3.712	3.594
CC(1/2)	0.999	0.999	0.871

Crystallization Conditions

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