4OGB

Crystal structure of the catalytic domain of PDE4D2 with compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-09
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95
Spacegroup name	P 21 21 21
Unit cell lengths	98.838, 111.550, 160.072
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.220 - 2.032
R-factor	0.2044
Rwork	0.202
R-free	0.24350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.109
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.130	48.130	2.070
High resolution limit [Å]	2.030	11.130	2.030
Rmerge	0.060	0.017	0.797
Total number of observations		3904	34914
Number of reflections	114257
<I/σ(I)>	16.8	55.4	2
Completeness [%]	99.9	96.8	98.1
Redundancy	6.4	5	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	20% (w/v) PEG 3350, 25% (v/v) ethylene glycol, 10% (v/v) isopropanol and 100 mM HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K