6FT0

Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-425

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	2017-09-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	98.939, 110.812, 160.983
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.280 - 2.100
R-factor	0.17331
Rwork	0.171
R-free	0.22216
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sl3
RMSD bond length	0.018
RMSD bond angle	1.903
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	160.980	2.134
High resolution limit [Å]	2.090	2.090
Rmerge	0.076	0.835
Rmeas	0.082
Rpim	0.032	0.352
Number of reflections	104009	5110
<I/σ(I)>	15.6	2.2
Completeness [%]	100.0	100
Redundancy	6.7	6.6
CC(1/2)	0.999	0.742

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