6INM

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	2015-12-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	58.122, 80.104, 163.259
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.014 - 1.999
R-factor	0.1905
Rwork	0.189
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.728
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.014	45.014	2.240
High resolution limit [Å]	1.999	9.750	2.180
Rmerge	0.066	0.015	0.458
Rmeas	0.077	0.017	0.533
Total number of observations	293702
Number of reflections	99243	836	5725
<I/σ(I)>	17.27	67.94	3.35
Completeness [%]	99.9	97.7	99.9
Redundancy	3.827	3.884	3.809
CC(1/2)	0.999	0.999	0.854

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