3WD9

Crystal structure of phosphodiesterase 4B in complex with compound 10f

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-13
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	81.305, 157.376, 58.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.810 - 2.500
R-factor	0.1828
Rwork	0.174
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w5e
RMSD bond length	0.010
RMSD bond angle	1.305
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.097	0.060	0.490
Number of reflections	24214
<I/σ(I)>	9.7
Completeness [%]	91.2	93.9	91.1
Redundancy	4.9	4.7	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	10-20% PEG 3350, 0.2-0.4M CaCl2, 0.1M Tris/HCl (pH8.0), VAPOR DIFFUSION, SITTING DROP, temperature 277K