5WQA

Crystal structure of PDE4D catalytic domain complexed with Selaginpulvilins K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-31
Detector	OXFORD ONYX CCD
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	57.992, 80.784, 163.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.790 - 2.300
R-factor	0.21921
Rwork	0.217
R-free	0.25151
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xon
RMSD bond length	0.006
RMSD bond angle	1.097
Data reduction software	CrysalisPro (38.41)
Data scaling software	CrysalisPro (38.41)
Phasing software	PHASER (1.10)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall
Low resolution limit [Å]	81.790
High resolution limit [Å]	2.300
Number of reflections	34916
<I/σ(I)>	20.9
Completeness [%]	99.8
Redundancy	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1M HEPES (pH 7.4), 0.1M MgCl2, 15% PEG3350, 10% isopropanol, 25% ethylene glycol