6LRM

Crystal structure of PDE4D catalytic domain in complex with arctigenin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	57.879, 80.448, 163.733
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.420 - 1.450
R-factor	0.1823
Rwork	0.181
R-free	0.20170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6imd
RMSD bond length	0.014
RMSD bond angle	1.313
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.11.1-2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.044	0.031	0.679
Rmeas	0.046	0.032	0.708
Rpim	0.013	0.009	0.198
Total number of observations	1788558
Number of reflections	135892	7225	6670
<I/σ(I)>	16.9
Completeness [%]	99.9	99.7	99.8
Redundancy	13.2	12.2	12.7
CC(1/2)		0.999	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.1 M HEPES, pH 7.0, 0.2 M MgCl2, 10% isopropanol, 30% EG, 18% PEG3350