3SL6

Crystal structure of the catalytic domain of PDE4D2 with compound 12c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-02-11
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	99.540, 111.200, 160.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.190 - 2.440
R-factor	0.201
Rwork	0.198
R-free	0.25610
Structure solution method	Molrep
RMSD bond length	0.008
RMSD bond angle	1.073
Data reduction software	d*TREK (9.4SSI)
Data scaling software	d*TREK (9.4SSI)
Phasing software	MOLREP
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.360	67.360	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.078	0.045	0.381
Total number of observations		45375	18332
Number of reflections	89513
<I/σ(I)>	9.8	21.6	2.3
Completeness [%]	98.1	97.9	88.7
Redundancy	4.45	4.72	2.29

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