6AKR

Crystal structure of the PDE4D catalytic domain in complex with osthole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	99.765, 111.429, 159.669
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.643 - 2.326
R-factor	0.1882
Rwork	0.187
R-free	0.22040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q9m
RMSD bond length	0.008
RMSD bond angle	1.040
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.094	0.440
Number of reflections	76639	7464
<I/σ(I)>	16.3
Completeness [%]	99.8
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		277.15	0.1M HEPES, 18% PEG3350, 25% ethylene glycol, 10% isopropanol, pH 7.5