6IND

Crystal structure of PDE4D complexed with a novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-31
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	57.835, 80.185, 163.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.675 - 1.872
R-factor	0.2074
Rwork	0.206
R-free	0.23890
RMSD bond length	0.007
RMSD bond angle	0.761
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.675	1.901
High resolution limit [Å]	1.872	1.872
Number of reflections	62615
<I/σ(I)>	16.99
Completeness [%]	98.7
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.1 M HEPES, 0.2 M MgCl2, 10% Isopropanol, 30% EG, 18% PEG 3350