7A8Q

Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-654

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	2016-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976250
Spacegroup name	P 21 21 21
Unit cell lengths	99.349, 111.441, 160.227
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.490 - 2.240
R-factor	0.1888
Rwork	0.187
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sl3
RMSD bond length	0.008
RMSD bond angle	1.397
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	160.220	2.250
High resolution limit [Å]	2.240	2.240
Rmerge	0.067	0.946
Rmeas	0.072	1.025
Rpim	0.028	0.391
Number of reflections	85619	836
<I/σ(I)>	17.1	1.9
Completeness [%]	100.0	98.4
Redundancy	6.7	6.8
CC(1/2)	0.990	0.720

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