6FTW

Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-048

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	2015-11-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	99.140, 111.430, 160.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.000 - 2.160
R-factor	0.1845
Rwork	0.182
R-free	0.23314
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sl3
RMSD bond length	0.017
RMSD bond angle	1.761
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]	65.000	2.220
High resolution limit [Å]	2.160	2.160
Rmerge	0.085	1.063
Rmeas	0.092	1.153
Rpim	0.035	0.445
Number of reflections	95516	6948
<I/σ(I)>	14.5	1.7
Completeness [%]	99.9	99.8
Redundancy	6.7	6.6
CC(1/2)	0.999	0.623

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