6HWO

Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1335

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	98.465, 110.848, 160.461
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.190 - 1.990
R-factor	0.20108
Rwork	0.198
R-free	0.25539
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sl3
RMSD bond length	0.019
RMSD bond angle	1.935
Data reduction software	DIALS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.190	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.066	0.790
Rmeas	0.071	0.859
Rpim	0.028	0.333
Number of reflections	120894	8845
<I/σ(I)>	14.1	2
Completeness [%]	100.0	100
Redundancy	6.5	6.6
CC(1/2)	0.999	0.589

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