3W5E

Crystal structure of phosphodiesterase 4B in complex with compound 31e

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 270
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	81.064, 158.190, 58.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.770 - 2.300
R-factor	0.1904
Rwork	0.182
R-free	0.26910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f0j
RMSD bond length	0.012
RMSD bond angle	1.420
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.116	0.068	0.491
Number of reflections	30568
<I/σ(I)>	9.9
Completeness [%]	88.8	96.6	86.3
Redundancy	5.4	5.1	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	10-20% PEG 3350, 0.2-0.4M CaCl2, 0.1M Tris/HCl (pH8.0), vapor diffusion, hanging drop, temperature 295K