7AAG

Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-617

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	98.440, 110.820, 161.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.940 - 1.790
R-factor	0.1682
Rwork	0.167
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sl3
RMSD bond length	0.011
RMSD bond angle	1.638
Data reduction software	xia2
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.940	1.840
High resolution limit [Å]	1.790	1.790
Rmerge	0.084	1.260
Rmeas	0.099	1.495
Rpim	0.052	0.789
Number of reflections	165809	12112
<I/σ(I)>	13.5	1.4
Completeness [%]	100.0	100
Redundancy	6.7	6.8
CC(1/2)	0.990	0.520

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