6FET

Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1439

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97624
Spacegroup name	P 21 21 21
Unit cell lengths	97.190, 110.710, 161.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.350 - 1.880
R-factor	0.17291
Rwork	0.171
R-free	0.19932
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.881
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.350	1.930
High resolution limit [Å]	1.880	1.880
Rmerge	0.085	1.727
Rmeas	0.092	1.875
Rpim	0.035	0.726
Number of reflections	141825	10353
<I/σ(I)>	13.7	1.2
Completeness [%]	100.0	100
Redundancy	6.7	6.6
CC(1/2)	0.999	0.498

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	24% PEG 3350, 30% Ethylene Glycol, 0.1 M HEPES