6FW3

Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-007

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	2018-02-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	99.110, 110.717, 161.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.230 - 1.780
R-factor	0.17909
Rwork	0.177
R-free	0.21436
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sl3
RMSD bond length	0.019
RMSD bond angle	1.900
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.230	1.830
High resolution limit [Å]	1.780	1.780
Rmerge	0.061	0.684
Rmeas	0.067	0.759
Rpim	0.026	0.323
Number of reflections	170039	12471
<I/σ(I)>	15	2
Completeness [%]	100.0	100
Redundancy	6.4	5.5
CC(1/2)	0.999	0.725

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