3V9B

Crystal structure of the catalytic domain of PDE4D2 with (S)-N-(3-{1-[1-(3-Cyclopropylmethoxy-4-difluoromethoxyphenyl)-2-(1-oxypyridin-4-yl)-ethyl]-1H-pyrazl-3-yl}phenyl)acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 6B
Synchrotron site	PAL/PLS
Beamline	6B
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-05
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	98.587, 110.293, 161.607
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.410 - 2.100
R-factor	0.206
Rwork	0.206
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sl8
RMSD bond length	0.006
RMSD bond angle	1.056
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.093	0.445
Number of reflections	97786
<I/σ(I)>	14.58	2.41
Completeness [%]	94.2	87.5
Redundancy	2.9	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	20% PEG 3350, 25%(v/v) ethylene glycol, 10%(v/v) isopropanol, 100mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K