6IAG

Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-637

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	99.108, 110.311, 160.722
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	84.500 - 2.000
R-factor	0.20227
Rwork	0.200
R-free	0.24614
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.621
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.930	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.118	0.763
Rmeas	0.129	0.829
Rpim	0.050	0.321
Number of reflections	119392	8718
<I/σ(I)>	8.5	2.1
Completeness [%]	100.0	99.9
Redundancy	6.5	6.6
CC(1/2)	0.996	0.564

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 pH 7.5