3G4L

Crystal structure of human phosphodiesterase 4d with roflumilast

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Spacegroup name	P 21 21 21
Unit cell lengths	99.665, 111.952, 161.701
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.217
Rwork	0.214
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.278
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.110	0.616
Number of reflections	63001
<I/σ(I)>	5.4
Completeness [%]	99.4	97.3
Redundancy	6.6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	293	100MM HEPES PH 7.5, 35% ETHYLENE GLYCOL, 5% GLYCEROL, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K