3SL5

Crystal structure of the catalytic domain of PDE4D2 complexed with compound 10d

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	2008-05-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	97.394, 109.966, 159.613
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.729 - 2.650
R-factor	0.1748
Rwork	0.171
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.250
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (1.3.2)
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	159.613	61.729	2.790
High resolution limit [Å]	2.650	8.380	2.650
Rmerge		0.046	0.405
Number of reflections	46142
<I/σ(I)>	12.3	10.8	1.9
Completeness [%]	92.0	86.8	93
Redundancy	5.3	5	5.3

Crystallization Conditions

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